SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa: 1 curr_seq: _GAGGAGGAGAGAGGAGGAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGAGGAGAGAGGAGGAG 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 19 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 19.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa: 1 curr_seq: _GAGGAGGAGAGAGGAGGAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGAGGAGAGAGGAGGAG 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 19 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 19.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa: 1 curr_seq: _GAGGAGGAGAGAGGAGGAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGAGGAGAGAGGAGGAG 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 19 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 19.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa: 1 curr_seq: _GAGGAGGAGAGAGGAGGAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGAGGAGAGAGGAGGAG 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 19 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 19.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa: 1 curr_seq: _GAGGAGGAGAGAGGAGGAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGAGGAGAGAGGAGGAG 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 19 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 19.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa: 1 curr_seq: _GAGGAGGAGAGAGGAGGAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGAGGAGAGAGGAGGAG 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 19 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 19.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa: 1 curr_seq: _GAGGAGGAGAGAGGAGGAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGAGGAGAGAGGAGGAG 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 19 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 19.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa: 1 curr_seq: _GAGGAGGAGAGAGGAGGAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGAGGAGAGAGGAGGAG 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 19 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 19.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa: 1 curr_seq: _GAGGAGGAGAGAGGAGGAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGAGGAGAGAGGAGGAG 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 19 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 19.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Test-f149921e/inputs/seq.fa: 1 curr_seq: _GAGGAGGAGAGAGGAGGAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGAGGAGAGAGGAGGAG 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 19 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: 100 n_atoms_counter: 100 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 19.000000 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: -73.941843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.941843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.941843 (E_RNA) where: Base-Base interactions energy: -3.144 where: short stacking energy: -3.144 Base-Backbone interact. energy: -0.000 local terms energy: -70.797692 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -73.941843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.941843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.941843 (E_RNA) where: Base-Base interactions energy: -3.144 where: short stacking energy: -3.144 Base-Backbone interact. energy: -0.000 local terms energy: -70.797692 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -4.537 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -73.941843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.941843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.941843 (E_RNA) where: Base-Base interactions energy: -3.144 where: short stacking energy: -3.144 Base-Backbone interact. energy: -0.000 local terms energy: -70.797692 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -4.537 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -73.941843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.941843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.941843 (E_RNA) where: Base-Base interactions energy: -3.144 where: short stacking energy: -3.144 Base-Backbone interact. energy: -0.000 local terms energy: -70.797692 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -4.537 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -73.941843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.941843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.941843 (E_RNA) where: Base-Base interactions energy: -3.144 where: short stacking energy: -3.144 Base-Backbone interact. energy: -0.000 local terms energy: -70.797692 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -73.941843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.941843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.941843 (E_RNA) where: Base-Base interactions energy: -3.144 where: short stacking energy: -3.144 Base-Backbone interact. energy: -0.000 local terms energy: -70.797692 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -73.941843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.941843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.941843 (E_RNA) where: Base-Base interactions energy: -3.144 where: short stacking energy: -3.144 Base-Backbone interact. energy: -0.000 local terms energy: -70.797692 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -4.537 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -73.941843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.941843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.941843 (E_RNA) where: Base-Base interactions energy: -3.144 where: short stacking energy: -3.144 Base-Backbone interact. energy: -0.000 local terms energy: -70.797692 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -4.537 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: 1 Temperature: 1.300000 Total energy: -73.941843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.941843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.941843 (E_RNA) where: Base-Base interactions energy: -3.144 where: short stacking energy: -3.144 Base-Backbone interact. energy: -0.000 local terms energy: -70.797692 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -73.941843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.941843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.941843 (E_RNA) where: Base-Base interactions energy: -3.144 where: short stacking energy: -3.144 Base-Backbone interact. energy: -0.000 local terms energy: -70.797692 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -117.555954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.555954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.555954 (E_RNA) where: Base-Base interactions energy: -51.031 where: short stacking energy: -51.031 Base-Backbone interact. energy: 0.429 local terms energy: -66.954606 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -120.532042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.532042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.532042 (E_RNA) where: Base-Base interactions energy: -55.034 where: short stacking energy: -55.034 Base-Backbone interact. energy: -0.172 local terms energy: -65.326126 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -11.162 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -97.426656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.426656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.426656 (E_RNA) where: Base-Base interactions energy: -37.491 where: short stacking energy: -36.656 Base-Backbone interact. energy: -0.115 local terms energy: -59.820897 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -88.227462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.227462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.227462 (E_RNA) where: Base-Base interactions energy: -34.417 where: short stacking energy: -26.963 Base-Backbone interact. energy: -0.353 local terms energy: -53.457647 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -91.569032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.569032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.569032 (E_RNA) where: Base-Base interactions energy: -42.531 where: short stacking energy: -37.219 Base-Backbone interact. energy: -0.422 local terms energy: -48.615976 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -7.768 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -88.498192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.498192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.498192 (E_RNA) where: Base-Base interactions energy: -42.810 where: short stacking energy: -40.478 Base-Backbone interact. energy: -0.658 local terms energy: -45.030763 where: bonds (distance) C4'-P energy: -9.944 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -81.794843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.794843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.794843 (E_RNA) where: Base-Base interactions energy: -31.379 where: short stacking energy: -28.959 Base-Backbone interact. energy: -0.190 local terms energy: -50.225801 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -11.274 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -74.580184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.580184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.580184 (E_RNA) where: Base-Base interactions energy: -26.966 where: short stacking energy: -26.603 Base-Backbone interact. energy: -0.146 local terms energy: -47.468266 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -2.181 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -76.245367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.245367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.245367 (E_RNA) where: Base-Base interactions energy: -32.678 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.151 local terms energy: -43.416336 where: bonds (distance) C4'-P energy: -6.474 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -73.089539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.089539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.089539 (E_RNA) where: Base-Base interactions energy: -5.215 where: short stacking energy: -5.215 Base-Backbone interact. energy: -0.000 local terms energy: -67.874818 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -4.589 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -132.306215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.306215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.306215 (E_RNA) where: Base-Base interactions energy: -64.491 where: short stacking energy: -64.491 Base-Backbone interact. energy: -0.000 local terms energy: -67.814808 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -14.981 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -124.165892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.165892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.165892 (E_RNA) where: Base-Base interactions energy: -58.649 where: short stacking energy: -56.554 Base-Backbone interact. energy: -0.091 local terms energy: -65.426383 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -111.780357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.780357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.780357 (E_RNA) where: Base-Base interactions energy: -51.069 where: short stacking energy: -51.044 Base-Backbone interact. energy: -1.091 local terms energy: -59.620589 where: bonds (distance) C4'-P energy: -10.201 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -14.147 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -95.533390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.533390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.533390 (E_RNA) where: Base-Base interactions energy: -47.921 where: short stacking energy: -47.299 Base-Backbone interact. energy: -0.113 local terms energy: -47.498703 where: bonds (distance) C4'-P energy: -7.535 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -6.718 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -8.069 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: 3 Temperature: 1.100000 Total energy: -99.724932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.724932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.724932 (E_RNA) where: Base-Base interactions energy: -45.406 where: short stacking energy: -39.660 Base-Backbone interact. energy: -0.212 local terms energy: -54.106709 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -88.299460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.299460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.299460 (E_RNA) where: Base-Base interactions energy: -30.954 where: short stacking energy: -26.725 Base-Backbone interact. energy: 0.366 local terms energy: -57.711580 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -100.394367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.394367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.394367 (E_RNA) where: Base-Base interactions energy: -47.944 where: short stacking energy: -42.155 Base-Backbone interact. energy: -0.304 local terms energy: -52.146367 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -9.808 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -80.442019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.442019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.442019 (E_RNA) where: Base-Base interactions energy: -37.159 where: short stacking energy: -35.550 Base-Backbone interact. energy: -0.081 local terms energy: -43.202790 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -3.520 tors. eta vs tors. theta energy: -6.541 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -74.640034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.640034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.640034 (E_RNA) where: Base-Base interactions energy: -26.166 where: short stacking energy: -25.289 Base-Backbone interact. energy: -0.051 local terms energy: -48.422329 where: bonds (distance) C4'-P energy: -8.014 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -3.262 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: 3 Temperature: 1.350000 Total energy: -73.022286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.022286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.022286 (E_RNA) where: Base-Base interactions energy: -29.513 where: short stacking energy: -29.035 Base-Backbone interact. energy: -0.517 local terms energy: -42.992464 where: bonds (distance) C4'-P energy: -6.492 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -115.911302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.911302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.911302 (E_RNA) where: Base-Base interactions energy: -53.356 where: short stacking energy: -53.351 Base-Backbone interact. energy: -0.145 local terms energy: -62.410055 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -125.083243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.083243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.083243 (E_RNA) where: Base-Base interactions energy: -53.401 where: short stacking energy: -53.401 Base-Backbone interact. energy: -0.000 local terms energy: -71.682151 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -12.994 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: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -98.165708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.165708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.165708 (E_RNA) where: Base-Base interactions energy: -43.850 where: short stacking energy: -43.850 Base-Backbone interact. energy: -0.524 local terms energy: -53.791751 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -108.988637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.988637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.988637 (E_RNA) where: Base-Base interactions energy: -54.837 where: short stacking energy: -52.153 Base-Backbone interact. energy: -0.127 local terms energy: -54.025238 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -95.612920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.612920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.612920 (E_RNA) where: Base-Base interactions energy: -34.634 where: short stacking energy: -34.319 Base-Backbone interact. energy: -0.143 local terms energy: -60.835815 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -96.032782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.032782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.032782 (E_RNA) where: Base-Base interactions energy: -41.582 where: short stacking energy: -40.581 Base-Backbone interact. energy: -0.107 local terms energy: -54.343508 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -84.184496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.184496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.184496 (E_RNA) where: Base-Base interactions energy: -27.832 where: short stacking energy: -27.832 Base-Backbone interact. energy: -0.100 local terms energy: -56.251973 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -9.281 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -83.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.999700 (E_RNA) where: Base-Base interactions energy: -39.855 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.128 local terms energy: -44.016661 where: bonds (distance) C4'-P energy: -6.191 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -76.144047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.144047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.144047 (E_RNA) where: Base-Base interactions energy: -26.564 where: short stacking energy: -27.064 Base-Backbone interact. energy: -0.314 local terms energy: -49.266061 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -9.395 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -68.492568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.492568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.492568 (E_RNA) where: Base-Base interactions energy: -30.820 where: short stacking energy: -28.985 Base-Backbone interact. energy: -0.114 local terms energy: -37.558480 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -5.533 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: 1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -111.761875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.761875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.761875 (E_RNA) where: Base-Base interactions energy: -47.296 where: short stacking energy: -46.432 Base-Backbone interact. energy: -0.032 local terms energy: -64.433737 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -126.054150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.054150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.054150 (E_RNA) where: Base-Base interactions energy: -57.919 where: short stacking energy: -58.170 Base-Backbone interact. energy: -0.087 local terms energy: -68.048151 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -11.485 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -111.397491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.397491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.397491 (E_RNA) where: Base-Base interactions energy: -46.450 where: short stacking energy: -41.082 Base-Backbone interact. energy: 0.316 local terms energy: -65.263189 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -97.034397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.034397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.034397 (E_RNA) where: Base-Base interactions energy: -39.693 where: short stacking energy: -34.058 Base-Backbone interact. energy: -0.326 local terms energy: -57.014966 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -92.283398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.283398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.283398 (E_RNA) where: Base-Base interactions energy: -40.587 where: short stacking energy: -40.587 Base-Backbone interact. energy: -0.145 local terms energy: -51.551360 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -12.142 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -89.894765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.894765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.894765 (E_RNA) where: Base-Base interactions energy: -36.837 where: short stacking energy: -36.837 Base-Backbone interact. energy: -0.124 local terms energy: -52.933551 where: bonds (distance) C4'-P energy: -9.509 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -8.116 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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -74.323391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.323391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.323391 (E_RNA) where: Base-Base interactions energy: -20.382 where: short stacking energy: -20.382 Base-Backbone interact. energy: -0.099 local terms energy: -53.841500 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -73.955020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.955020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.955020 (E_RNA) where: Base-Base interactions energy: -21.736 where: short stacking energy: -19.714 Base-Backbone interact. energy: -1.117 local terms energy: -51.102113 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -72.037386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.037386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.037386 (E_RNA) where: Base-Base interactions energy: -25.191 where: short stacking energy: -25.191 Base-Backbone interact. energy: -0.294 local terms energy: -46.552526 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -76.397622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.397622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.397622 (E_RNA) where: Base-Base interactions energy: -26.519 where: short stacking energy: -26.332 Base-Backbone interact. energy: -0.531 local terms energy: -49.346970 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -120.124470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.124470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.124470 (E_RNA) where: Base-Base interactions energy: -53.684 where: short stacking energy: -51.956 Base-Backbone interact. energy: -0.850 local terms energy: -65.590216 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -128.153871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.153871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.153871 (E_RNA) where: Base-Base interactions energy: -59.964 where: short stacking energy: -59.964 Base-Backbone interact. energy: -0.314 local terms energy: -67.876027 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -111.536154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.536154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.536154 (E_RNA) where: Base-Base interactions energy: -50.823 where: short stacking energy: -50.921 Base-Backbone interact. energy: -0.094 local terms energy: -60.619387 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -110.168169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.168169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.168169 (E_RNA) where: Base-Base interactions energy: -51.158 where: short stacking energy: -48.434 Base-Backbone interact. energy: -0.407 local terms energy: -58.602816 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -10.410 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -97.385554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.385554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.385554 (E_RNA) where: Base-Base interactions energy: -44.519 where: short stacking energy: -44.519 Base-Backbone interact. energy: -0.455 local terms energy: -52.412218 where: bonds (distance) C4'-P energy: -9.046 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -11.335 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -80.228318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.228318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.228318 (E_RNA) where: Base-Base interactions energy: -34.514 where: short stacking energy: -32.682 Base-Backbone interact. energy: -0.127 local terms energy: -45.587828 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -2.868 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: 6 Temperature: 1.200000 Total energy: -77.714523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.714523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.714523 (E_RNA) where: Base-Base interactions energy: -32.452 where: short stacking energy: -32.452 Base-Backbone interact. energy: 1.183 local terms energy: -46.446082 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -3.121 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: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -82.726247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.726247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.726247 (E_RNA) where: Base-Base interactions energy: -35.954 where: short stacking energy: -34.523 Base-Backbone interact. energy: -0.134 local terms energy: -46.638147 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -5.128 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -5.457 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -73.001007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.001007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.001007 (E_RNA) where: Base-Base interactions energy: -23.340 where: short stacking energy: -23.340 Base-Backbone interact. energy: -0.504 local terms energy: -49.157023 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -75.300179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.300179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.300179 (E_RNA) where: Base-Base interactions energy: -29.175 where: short stacking energy: -25.542 Base-Backbone interact. energy: -0.012 local terms energy: -46.112809 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -121.779210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.779210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.779210 (E_RNA) where: Base-Base interactions energy: -58.258 where: short stacking energy: -57.694 Base-Backbone interact. energy: -0.269 local terms energy: -63.252304 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -11.262 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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -117.691070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.691070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.691070 (E_RNA) where: Base-Base interactions energy: -57.701 where: short stacking energy: -57.182 Base-Backbone interact. energy: -0.002 local terms energy: -59.988441 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -14.284 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: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -112.923698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.923698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.923698 (E_RNA) where: Base-Base interactions energy: -50.336 where: short stacking energy: -50.336 Base-Backbone interact. energy: -0.017 local terms energy: -62.571093 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -12.347 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: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -103.866828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.866828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.866828 (E_RNA) where: Base-Base interactions energy: -38.577 where: short stacking energy: -38.577 Base-Backbone interact. energy: -0.014 local terms energy: -65.275974 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -97.071950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.071950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.071950 (E_RNA) where: Base-Base interactions energy: -40.486 where: short stacking energy: -40.486 Base-Backbone interact. energy: -0.105 local terms energy: -56.480908 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -9.715 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -11.567 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: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -77.885713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.885713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.885713 (E_RNA) where: Base-Base interactions energy: -33.067 where: short stacking energy: -30.492 Base-Backbone interact. energy: -0.002 local terms energy: -44.817301 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -85.668840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.668840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.668840 (E_RNA) where: Base-Base interactions energy: -39.050 where: short stacking energy: -39.050 Base-Backbone interact. energy: -0.136 local terms energy: -46.482166 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -8.205 flat angles P-C4'-P energy: -4.263 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -82.910522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.910522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.910522 (E_RNA) where: Base-Base interactions energy: -27.394 where: short stacking energy: -27.394 Base-Backbone interact. energy: -0.206 local terms energy: -55.310960 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -77.763468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.763468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.763468 (E_RNA) where: Base-Base interactions energy: -30.905 where: short stacking energy: -26.193 Base-Backbone interact. energy: -0.331 local terms energy: -46.528257 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -5.921 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -74.425428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.425428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.425428 (E_RNA) where: Base-Base interactions energy: -30.896 where: short stacking energy: -30.896 Base-Backbone interact. energy: -0.133 local terms energy: -43.396339 where: bonds (distance) C4'-P energy: -6.811 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -10.212 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -7.997 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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -145.213515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.213515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.213515 (E_RNA) where: Base-Base interactions energy: -72.955 where: short stacking energy: -72.955 Base-Backbone interact. energy: -0.001 local terms energy: -72.257230 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -100.925316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.925316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.925316 (E_RNA) where: Base-Base interactions energy: -44.078 where: short stacking energy: -44.078 Base-Backbone interact. energy: 0.343 local terms energy: -57.190189 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -107.475434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.475434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.475434 (E_RNA) where: Base-Base interactions energy: -45.615 where: short stacking energy: -45.615 Base-Backbone interact. energy: -0.099 local terms energy: -61.761572 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -10.462 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: 8 Temperature: 1.050000 Total energy: -111.209954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.209954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.209954 (E_RNA) where: Base-Base interactions energy: -56.385 where: short stacking energy: -50.946 Base-Backbone interact. energy: -0.019 local terms energy: -54.805853 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -9.915 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: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -98.090246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.090246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.090246 (E_RNA) where: Base-Base interactions energy: -36.285 where: short stacking energy: -34.961 Base-Backbone interact. energy: 1.952 local terms energy: -63.757938 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -10.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -94.659239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.659239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.659239 (E_RNA) where: Base-Base interactions energy: -34.452 where: short stacking energy: -31.089 Base-Backbone interact. energy: -1.725 local terms energy: -58.482495 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -89.328800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.328800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.328800 (E_RNA) where: Base-Base interactions energy: -37.709 where: short stacking energy: -37.709 Base-Backbone interact. energy: -0.069 local terms energy: -51.550761 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -10.603 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -5.567 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -75.393470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.393470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.393470 (E_RNA) where: Base-Base interactions energy: -26.816 where: short stacking energy: -26.076 Base-Backbone interact. energy: -0.002 local terms energy: -48.574544 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -69.473178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.473178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.473178 (E_RNA) where: Base-Base interactions energy: -26.199 where: short stacking energy: -22.313 Base-Backbone interact. energy: -0.038 local terms energy: -43.235896 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -8.026 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: 2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -66.641905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.641905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.641905 (E_RNA) where: Base-Base interactions energy: -25.368 where: short stacking energy: -25.368 Base-Backbone interact. energy: -0.033 local terms energy: -41.240714 where: bonds (distance) C4'-P energy: -7.400 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -5.067 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: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -128.837496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.837496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.837496 (E_RNA) where: Base-Base interactions energy: -60.774 where: short stacking energy: -60.774 Base-Backbone interact. energy: -0.706 local terms energy: -67.357213 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -16.282 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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -113.771100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.771100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.771100 (E_RNA) where: Base-Base interactions energy: -53.883 where: short stacking energy: -53.883 Base-Backbone interact. energy: -0.015 local terms energy: -59.873507 where: bonds (distance) C4'-P energy: -9.522 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -12.339 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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -97.220246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.220246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.220246 (E_RNA) where: Base-Base interactions energy: -44.039 where: short stacking energy: -44.039 Base-Backbone interact. energy: -0.159 local terms energy: -53.022297 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -94.920301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.920301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.920301 (E_RNA) where: Base-Base interactions energy: -39.684 where: short stacking energy: -35.852 Base-Backbone interact. energy: -0.965 local terms energy: -54.271848 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -10.758 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -11.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -97.040480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.040480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.040480 (E_RNA) where: Base-Base interactions energy: -39.618 where: short stacking energy: -38.668 Base-Backbone interact. energy: -0.224 local terms energy: -57.197709 where: bonds (distance) C4'-P energy: -10.747 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -7.918 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: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -97.519793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.519793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.519793 (E_RNA) where: Base-Base interactions energy: -35.894 where: short stacking energy: -31.963 Base-Backbone interact. energy: -0.513 local terms energy: -61.113459 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -7.375 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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -87.346321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.346321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.346321 (E_RNA) where: Base-Base interactions energy: -35.483 where: short stacking energy: -33.998 Base-Backbone interact. energy: -0.023 local terms energy: -51.840454 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -9.355 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -2.319 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: 9 Temperature: 1.250000 Total energy: -79.550895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.550895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.550895 (E_RNA) where: Base-Base interactions energy: -30.427 where: short stacking energy: -25.496 Base-Backbone interact. energy: -0.418 local terms energy: -48.706128 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -72.961887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.961887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.961887 (E_RNA) where: Base-Base interactions energy: -24.671 where: short stacking energy: -23.193 Base-Backbone interact. energy: -0.132 local terms energy: -48.159585 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -71.797092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.797092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.797092 (E_RNA) where: Base-Base interactions energy: -24.259 where: short stacking energy: -24.259 Base-Backbone interact. energy: -0.147 local terms energy: -47.391417 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -129.360597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.360597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.360597 (E_RNA) where: Base-Base interactions energy: -60.194 where: short stacking energy: -56.100 Base-Backbone interact. energy: -0.787 local terms energy: -68.379794 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -16.696 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: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -115.169349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.169349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.169349 (E_RNA) where: Base-Base interactions energy: -51.996 where: short stacking energy: -51.010 Base-Backbone interact. energy: -0.086 local terms energy: -63.086835 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -119.467620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.467620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.467620 (E_RNA) where: Base-Base interactions energy: -59.704 where: short stacking energy: -59.704 Base-Backbone interact. energy: -0.066 local terms energy: -59.698485 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -7.541 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -99.531336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.531336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531336 (E_RNA) where: Base-Base interactions energy: -46.154 where: short stacking energy: -46.154 Base-Backbone interact. energy: -0.001 local terms energy: -53.375757 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -96.394352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.394352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394352 (E_RNA) where: Base-Base interactions energy: -40.373 where: short stacking energy: -40.373 Base-Backbone interact. energy: -0.096 local terms energy: -55.925765 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -81.548370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.548370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.548370 (E_RNA) where: Base-Base interactions energy: -37.263 where: short stacking energy: -34.741 Base-Backbone interact. energy: -0.424 local terms energy: -43.861438 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -75.967138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.967138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.967138 (E_RNA) where: Base-Base interactions energy: -30.639 where: short stacking energy: -26.261 Base-Backbone interact. energy: 0.963 local terms energy: -46.291016 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -9.364 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -77.628225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.628225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.628225 (E_RNA) where: Base-Base interactions energy: -24.097 where: short stacking energy: -24.386 Base-Backbone interact. energy: -0.114 local terms energy: -53.417910 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -10.663 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -78.350500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.350500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.350500 (E_RNA) where: Base-Base interactions energy: -24.989 where: short stacking energy: -24.755 Base-Backbone interact. energy: -0.019 local terms energy: -53.341977 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -67.938200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.938200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.938200 (E_RNA) where: Base-Base interactions energy: -26.773 where: short stacking energy: -25.013 Base-Backbone interact. energy: -0.489 local terms energy: -40.675890 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: 2.618 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -129.636281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.636281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.636281 (E_RNA) where: Base-Base interactions energy: -58.486 where: short stacking energy: -58.486 Base-Backbone interact. energy: -0.058 local terms energy: -71.092472 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -126.260567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.260567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.260567 (E_RNA) where: Base-Base interactions energy: -56.417 where: short stacking energy: -56.417 Base-Backbone interact. energy: -0.021 local terms energy: -69.822102 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -9.709 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -108.636893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.636893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.636893 (E_RNA) where: Base-Base interactions energy: -48.401 where: short stacking energy: -48.401 Base-Backbone interact. energy: -0.006 local terms energy: -60.229768 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -10.651 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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -94.493287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.493287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.493287 (E_RNA) where: Base-Base interactions energy: -37.430 where: short stacking energy: -37.368 Base-Backbone interact. energy: -0.070 local terms energy: -56.992895 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -4.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -87.071111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.071111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.071111 (E_RNA) where: Base-Base interactions energy: -30.666 where: short stacking energy: -28.381 Base-Backbone interact. energy: -0.698 local terms energy: -55.707136 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -6.327 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: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -85.338914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.338914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.338914 (E_RNA) where: Base-Base interactions energy: -33.272 where: short stacking energy: -33.272 Base-Backbone interact. energy: -0.138 local terms energy: -51.928345 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -89.951626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.951626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.951626 (E_RNA) where: Base-Base interactions energy: -34.844 where: short stacking energy: -34.811 Base-Backbone interact. energy: -0.133 local terms energy: -54.974839 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -73.837159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.837159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.837159 (E_RNA) where: Base-Base interactions energy: -31.632 where: short stacking energy: -30.991 Base-Backbone interact. energy: -0.184 local terms energy: -42.021705 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -70.332753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.332753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.332753 (E_RNA) where: Base-Base interactions energy: -26.845 where: short stacking energy: -25.265 Base-Backbone interact. energy: -0.455 local terms energy: -43.032760 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -65.320342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.320342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.320342 (E_RNA) where: Base-Base interactions energy: -24.538 where: short stacking energy: -24.538 Base-Backbone interact. energy: -0.536 local terms energy: -40.246317 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -10.510 flat angles C4'-P-C4' energy: -9.367 flat angles P-C4'-P energy: -8.591 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: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -130.108770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.108770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.108770 (E_RNA) where: Base-Base interactions energy: -62.168 where: short stacking energy: -60.023 Base-Backbone interact. energy: -0.044 local terms energy: -67.896797 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -12.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -124.265860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.265860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.265860 (E_RNA) where: Base-Base interactions energy: -56.657 where: short stacking energy: -56.657 Base-Backbone interact. energy: -0.013 local terms energy: -67.595642 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -18.109 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -114.790714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.790714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.790714 (E_RNA) where: Base-Base interactions energy: -56.318 where: short stacking energy: -56.318 Base-Backbone interact. energy: -0.031 local terms energy: -58.441639 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -99.366798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.366798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.366798 (E_RNA) where: Base-Base interactions energy: -36.976 where: short stacking energy: -36.976 Base-Backbone interact. energy: -0.108 local terms energy: -62.283522 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -95.072111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.072111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.072111 (E_RNA) where: Base-Base interactions energy: -42.303 where: short stacking energy: -42.303 Base-Backbone interact. energy: -0.872 local terms energy: -51.897252 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -9.678 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -91.881608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.881608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.881608 (E_RNA) where: Base-Base interactions energy: -42.101 where: short stacking energy: -39.404 Base-Backbone interact. energy: -0.000 local terms energy: -49.780067 where: bonds (distance) C4'-P energy: -7.962 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -88.887648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.887648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.887648 (E_RNA) where: Base-Base interactions energy: -34.183 where: short stacking energy: -34.183 Base-Backbone interact. energy: -0.064 local terms energy: -54.640641 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -6.462 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: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -76.365912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.365912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.365912 (E_RNA) where: Base-Base interactions energy: -29.244 where: short stacking energy: -28.741 Base-Backbone interact. energy: -0.026 local terms energy: -47.095708 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -10.206 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -73.322259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.322259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.322259 (E_RNA) where: Base-Base interactions energy: -19.017 where: short stacking energy: -18.911 Base-Backbone interact. energy: -0.591 local terms energy: -53.714558 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -78.554907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.554907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.554907 (E_RNA) where: Base-Base interactions energy: -28.222 where: short stacking energy: -23.827 Base-Backbone interact. energy: 0.604 local terms energy: -50.936571 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -0.792 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: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -112.085979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.085979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.085979 (E_RNA) where: Base-Base interactions energy: -49.852 where: short stacking energy: -49.852 Base-Backbone interact. energy: -0.363 local terms energy: -61.870829 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -112.830583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.830583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.830583 (E_RNA) where: Base-Base interactions energy: -50.904 where: short stacking energy: -50.904 Base-Backbone interact. energy: -0.035 local terms energy: -61.891448 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -9.113 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -126.898338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.898338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.898338 (E_RNA) where: Base-Base interactions energy: -60.995 where: short stacking energy: -60.244 Base-Backbone interact. energy: -0.001 local terms energy: -65.902613 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -103.745387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.745387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.745387 (E_RNA) where: Base-Base interactions energy: -53.471 where: short stacking energy: -53.471 Base-Backbone interact. energy: -0.003 local terms energy: -50.272003 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -2.096 tors. eta vs tors. theta energy: -11.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -87.755927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.755927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.755927 (E_RNA) where: Base-Base interactions energy: -31.716 where: short stacking energy: -31.048 Base-Backbone interact. energy: -0.218 local terms energy: -55.822103 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -87.242757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.242757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.242757 (E_RNA) where: Base-Base interactions energy: -37.694 where: short stacking energy: -36.633 Base-Backbone interact. energy: -0.233 local terms energy: -49.315747 where: bonds (distance) C4'-P energy: -8.024 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -4.644 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: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -89.605139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.605139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.605139 (E_RNA) where: Base-Base interactions energy: -34.589 where: short stacking energy: -34.038 Base-Backbone interact. energy: 1.162 local terms energy: -56.178258 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -5.699 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: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -75.969409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.969409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.969409 (E_RNA) where: Base-Base interactions energy: -31.017 where: short stacking energy: -30.888 Base-Backbone interact. energy: -0.447 local terms energy: -44.505000 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -2.114 tors. eta vs tors. theta energy: -0.230 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -78.483283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.483283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.483283 (E_RNA) where: Base-Base interactions energy: -28.683 where: short stacking energy: -24.718 Base-Backbone interact. energy: -1.054 local terms energy: -48.746198 where: bonds (distance) C4'-P energy: -7.758 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -5.092 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -75.500753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.500753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.500753 (E_RNA) where: Base-Base interactions energy: -26.240 where: short stacking energy: -27.808 Base-Backbone interact. energy: -0.056 local terms energy: -49.204502 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -4.744 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -128.407322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.407322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.407322 (E_RNA) where: Base-Base interactions energy: -66.249 where: short stacking energy: -62.697 Base-Backbone interact. energy: -0.037 local terms energy: -62.121351 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -17.452 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: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -112.015959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.015959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.015959 (E_RNA) where: Base-Base interactions energy: -51.216 where: short stacking energy: -49.133 Base-Backbone interact. energy: -0.058 local terms energy: -60.742130 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -10.386 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -9.987 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: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -101.468302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.468302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.468302 (E_RNA) where: Base-Base interactions energy: -49.065 where: short stacking energy: -45.737 Base-Backbone interact. energy: -0.087 local terms energy: -52.316444 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -10.862 flat angles C4'-P-C4' energy: -9.599 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -99.202816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.202816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.202816 (E_RNA) where: Base-Base interactions energy: -44.543 where: short stacking energy: -42.388 Base-Backbone interact. energy: -0.047 local terms energy: -54.612447 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -5.359 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: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -85.324676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.324676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.324676 (E_RNA) where: Base-Base interactions energy: -32.192 where: short stacking energy: -32.192 Base-Backbone interact. energy: -0.337 local terms energy: -52.795222 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -9.104 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: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -93.282725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.282725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.282725 (E_RNA) where: Base-Base interactions energy: -39.785 where: short stacking energy: -39.785 Base-Backbone interact. energy: -0.027 local terms energy: -53.471286 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -7.116 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: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -93.254571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.254571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.254571 (E_RNA) where: Base-Base interactions energy: -44.584 where: short stacking energy: -42.801 Base-Backbone interact. energy: -0.067 local terms energy: -48.603549 where: bonds (distance) C4'-P energy: -5.324 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -77.758738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.758738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.758738 (E_RNA) where: Base-Base interactions energy: -26.582 where: short stacking energy: -25.442 Base-Backbone interact. energy: -0.099 local terms energy: -51.077632 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -8.567 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -85.189151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.189151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.189151 (E_RNA) where: Base-Base interactions energy: -35.592 where: short stacking energy: -33.717 Base-Backbone interact. energy: -0.153 local terms energy: -49.444608 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -8.853 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -71.584674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.584674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.584674 (E_RNA) where: Base-Base interactions energy: -27.303 where: short stacking energy: -27.303 Base-Backbone interact. energy: -0.063 local terms energy: -44.219342 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -128.262975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.262975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.262975 (E_RNA) where: Base-Base interactions energy: -62.120 where: short stacking energy: -57.527 Base-Backbone interact. energy: 0.172 local terms energy: -66.314425 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -12.622 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: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -115.393777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.393777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.393777 (E_RNA) where: Base-Base interactions energy: -54.528 where: short stacking energy: -54.528 Base-Backbone interact. energy: -0.005 local terms energy: -60.859796 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -12.775 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: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -105.951616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.951616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.951616 (E_RNA) where: Base-Base interactions energy: -45.823 where: short stacking energy: -43.587 Base-Backbone interact. energy: -0.065 local terms energy: -60.064131 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -99.024924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.024924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.024924 (E_RNA) where: Base-Base interactions energy: -38.386 where: short stacking energy: -38.368 Base-Backbone interact. energy: -0.010 local terms energy: -60.629246 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -93.665064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.665064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.665064 (E_RNA) where: Base-Base interactions energy: -34.731 where: short stacking energy: -32.593 Base-Backbone interact. energy: 0.946 local terms energy: -59.880645 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -11.269 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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -86.392483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.392483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.392483 (E_RNA) where: Base-Base interactions energy: -33.121 where: short stacking energy: -32.068 Base-Backbone interact. energy: -0.014 local terms energy: -53.258163 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -85.439928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.439928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.439928 (E_RNA) where: Base-Base interactions energy: -39.834 where: short stacking energy: -39.834 Base-Backbone interact. energy: 0.104 local terms energy: -45.710196 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -4.051 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -82.970050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.970050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.970050 (E_RNA) where: Base-Base interactions energy: -30.292 where: short stacking energy: -29.110 Base-Backbone interact. energy: 0.434 local terms energy: -53.112239 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -82.600640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.600640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.600640 (E_RNA) where: Base-Base interactions energy: -37.220 where: short stacking energy: -37.220 Base-Backbone interact. energy: -0.112 local terms energy: -45.268330 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -69.896857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.896857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.896857 (E_RNA) where: Base-Base interactions energy: -27.509 where: short stacking energy: -23.650 Base-Backbone interact. energy: -0.209 local terms energy: -42.179145 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -11.352 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -114.848373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.848373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.848373 (E_RNA) where: Base-Base interactions energy: -53.277 where: short stacking energy: -53.277 Base-Backbone interact. energy: -0.277 local terms energy: -61.294125 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -9.950 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: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -117.850857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.850857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.850857 (E_RNA) where: Base-Base interactions energy: -56.077 where: short stacking energy: -56.077 Base-Backbone interact. energy: -0.221 local terms energy: -61.552819 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -10.447 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -95.291087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.291087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.291087 (E_RNA) where: Base-Base interactions energy: -36.371 where: short stacking energy: -36.371 Base-Backbone interact. energy: -0.103 local terms energy: -58.817021 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -5.989 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: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -98.196397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.196397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.196397 (E_RNA) where: Base-Base interactions energy: -42.987 where: short stacking energy: -40.592 Base-Backbone interact. energy: -0.088 local terms energy: -55.121066 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -11.801 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -92.508119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.508119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.508119 (E_RNA) where: Base-Base interactions energy: -41.120 where: short stacking energy: -41.120 Base-Backbone interact. energy: -0.671 local terms energy: -50.717705 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -86.368560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.368560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.368560 (E_RNA) where: Base-Base interactions energy: -36.727 where: short stacking energy: -32.842 Base-Backbone interact. energy: -1.342 local terms energy: -48.298963 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -87.182555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.182555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.182555 (E_RNA) where: Base-Base interactions energy: -31.411 where: short stacking energy: -31.411 Base-Backbone interact. energy: -0.045 local terms energy: -55.726854 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -79.931422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.931422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.931422 (E_RNA) where: Base-Base interactions energy: -30.403 where: short stacking energy: -25.479 Base-Backbone interact. energy: -0.034 local terms energy: -49.494726 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -3.472 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -69.619203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.619203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.619203 (E_RNA) where: Base-Base interactions energy: -30.465 where: short stacking energy: -30.465 Base-Backbone interact. energy: 0.220 local terms energy: -39.374613 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -10.086 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: 1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -69.583664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.583664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.583664 (E_RNA) where: Base-Base interactions energy: -28.477 where: short stacking energy: -27.886 Base-Backbone interact. energy: -0.166 local terms energy: -40.940273 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -9.095 flat angles P-C4'-P energy: -4.426 tors. eta vs tors. theta energy: -1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -120.152104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.152104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.152104 (E_RNA) where: Base-Base interactions energy: -53.243 where: short stacking energy: -53.243 Base-Backbone interact. energy: -0.009 local terms energy: -66.899855 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -13.992 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -114.850035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.850035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.850035 (E_RNA) where: Base-Base interactions energy: -56.139 where: short stacking energy: -56.139 Base-Backbone interact. energy: -0.000 local terms energy: -58.711072 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -13.343 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: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -111.894909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.894909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.894909 (E_RNA) where: Base-Base interactions energy: -51.401 where: short stacking energy: -44.949 Base-Backbone interact. energy: 0.570 local terms energy: -61.063966 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -95.984196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.984196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.984196 (E_RNA) where: Base-Base interactions energy: -45.599 where: short stacking energy: -39.429 Base-Backbone interact. energy: -0.143 local terms energy: -50.241956 where: bonds (distance) C4'-P energy: -9.211 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -92.677023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.677023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.677023 (E_RNA) where: Base-Base interactions energy: -40.715 where: short stacking energy: -36.937 Base-Backbone interact. energy: -0.090 local terms energy: -51.872125 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -6.716 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -92.841697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.841697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.841697 (E_RNA) where: Base-Base interactions energy: -42.431 where: short stacking energy: -41.738 Base-Backbone interact. energy: -0.524 local terms energy: -49.886607 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -5.721 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -92.562919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.562919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.562919 (E_RNA) where: Base-Base interactions energy: -45.861 where: short stacking energy: -44.992 Base-Backbone interact. energy: -0.300 local terms energy: -46.401818 where: bonds (distance) C4'-P energy: 0.144 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -10.918 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: 17 Temperature: 1.250000 Total energy: -80.426219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.426219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.426219 (E_RNA) where: Base-Base interactions energy: -28.553 where: short stacking energy: -28.553 Base-Backbone interact. energy: -0.292 local terms energy: -51.581472 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -69.239198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.239198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.239198 (E_RNA) where: Base-Base interactions energy: -31.335 where: short stacking energy: -25.955 Base-Backbone interact. energy: 2.338 local terms energy: -40.241774 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -7.357 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -71.525038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.525038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.525038 (E_RNA) where: Base-Base interactions energy: -26.600 where: short stacking energy: -26.600 Base-Backbone interact. energy: 1.801 local terms energy: -46.726081 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -9.839 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -123.214467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.214467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.214467 (E_RNA) where: Base-Base interactions energy: -62.314 where: short stacking energy: -50.591 Base-Backbone interact. energy: -0.236 local terms energy: -60.664110 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -114.810881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.810881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.810881 (E_RNA) where: Base-Base interactions energy: -49.428 where: short stacking energy: -49.428 Base-Backbone interact. energy: -0.638 local terms energy: -64.745056 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -9.912 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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -109.149974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.149974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.149974 (E_RNA) where: Base-Base interactions energy: -47.207 where: short stacking energy: -46.166 Base-Backbone interact. energy: -0.983 local terms energy: -60.959015 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -10.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -95.961796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.961796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.961796 (E_RNA) where: Base-Base interactions energy: -39.012 where: short stacking energy: -38.906 Base-Backbone interact. energy: -0.000 local terms energy: -56.949529 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -6.834 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -97.710047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.710047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.710047 (E_RNA) where: Base-Base interactions energy: -41.885 where: short stacking energy: -39.561 Base-Backbone interact. energy: 0.369 local terms energy: -56.193363 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -88.751208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.751208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.751208 (E_RNA) where: Base-Base interactions energy: -37.586 where: short stacking energy: -36.269 Base-Backbone interact. energy: -0.771 local terms energy: -50.394258 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -101.294237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.294237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.294237 (E_RNA) where: Base-Base interactions energy: -44.159 where: short stacking energy: -44.159 Base-Backbone interact. energy: -0.000 local terms energy: -57.134946 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -76.444156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.444156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.444156 (E_RNA) where: Base-Base interactions energy: -34.164 where: short stacking energy: -34.164 Base-Backbone interact. energy: -0.132 local terms energy: -42.148679 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -5.624 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -67.842032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.842032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.842032 (E_RNA) where: Base-Base interactions energy: -21.621 where: short stacking energy: -19.198 Base-Backbone interact. energy: 0.435 local terms energy: -46.656822 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -9.783 flat angles P-C4'-P energy: -8.018 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: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -71.352464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.352464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.352464 (E_RNA) where: Base-Base interactions energy: -23.456 where: short stacking energy: -23.321 Base-Backbone interact. energy: -0.021 local terms energy: -47.876018 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: 0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -127.080393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.080393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.080393 (E_RNA) where: Base-Base interactions energy: -60.221 where: short stacking energy: -53.582 Base-Backbone interact. energy: -0.003 local terms energy: -66.856219 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -121.834585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.834585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.834585 (E_RNA) where: Base-Base interactions energy: -52.995 where: short stacking energy: -52.863 Base-Backbone interact. energy: -0.000 local terms energy: -68.839630 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -101.471724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.471724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.471724 (E_RNA) where: Base-Base interactions energy: -39.686 where: short stacking energy: -39.686 Base-Backbone interact. energy: -0.085 local terms energy: -61.701311 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -113.902084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.902084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.902084 (E_RNA) where: Base-Base interactions energy: -52.559 where: short stacking energy: -52.559 Base-Backbone interact. energy: -0.002 local terms energy: -61.340417 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -13.161 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: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -105.030697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.030697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.030697 (E_RNA) where: Base-Base interactions energy: -47.490 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.011 local terms energy: -57.529714 where: bonds (distance) C4'-P energy: -8.434 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -13.058 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -102.990779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.990779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.990779 (E_RNA) where: Base-Base interactions energy: -47.457 where: short stacking energy: -47.457 Base-Backbone interact. energy: -0.016 local terms energy: -55.517959 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -11.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -87.046300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.046300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.046300 (E_RNA) where: Base-Base interactions energy: -40.687 where: short stacking energy: -36.349 Base-Backbone interact. energy: 0.945 local terms energy: -47.304511 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -9.619 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -4.830 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: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -93.617957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.617957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.617957 (E_RNA) where: Base-Base interactions energy: -45.389 where: short stacking energy: -45.389 Base-Backbone interact. energy: -0.003 local terms energy: -48.225582 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -5.560 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: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -80.179892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.179892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.179892 (E_RNA) where: Base-Base interactions energy: -28.752 where: short stacking energy: -28.220 Base-Backbone interact. energy: -0.054 local terms energy: -51.373576 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -7.046 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -5.943 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: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -80.499141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.499141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.499141 (E_RNA) where: Base-Base interactions energy: -30.101 where: short stacking energy: -29.296 Base-Backbone interact. energy: 0.392 local terms energy: -50.790026 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -9.671 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -128.724539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.724539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.724539 (E_RNA) where: Base-Base interactions energy: -60.182 where: short stacking energy: -60.182 Base-Backbone interact. energy: -0.018 local terms energy: -68.524278 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -16.330 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: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -124.251421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.251421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.251421 (E_RNA) where: Base-Base interactions energy: -61.672 where: short stacking energy: -56.753 Base-Backbone interact. energy: 1.202 local terms energy: -63.780870 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -113.310246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.310246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.310246 (E_RNA) where: Base-Base interactions energy: -55.111 where: short stacking energy: -53.566 Base-Backbone interact. energy: -0.003 local terms energy: -58.196473 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -107.921610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.921610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.921610 (E_RNA) where: Base-Base interactions energy: -50.422 where: short stacking energy: -50.422 Base-Backbone interact. energy: -0.000 local terms energy: -57.498859 where: bonds (distance) C4'-P energy: -6.756 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -12.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -97.622258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.622258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.622258 (E_RNA) where: Base-Base interactions energy: -40.134 where: short stacking energy: -39.290 Base-Backbone interact. energy: -0.046 local terms energy: -57.442613 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -98.369655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.369655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.369655 (E_RNA) where: Base-Base interactions energy: -43.906 where: short stacking energy: -40.094 Base-Backbone interact. energy: -0.077 local terms energy: -54.386547 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -88.602934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.602934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.602934 (E_RNA) where: Base-Base interactions energy: -33.700 where: short stacking energy: -33.500 Base-Backbone interact. energy: -0.101 local terms energy: -54.801965 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -82.461207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.461207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.461207 (E_RNA) where: Base-Base interactions energy: -36.811 where: short stacking energy: -35.598 Base-Backbone interact. energy: -0.215 local terms energy: -45.434866 where: bonds (distance) C4'-P energy: -8.496 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -80.617998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.617998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.617998 (E_RNA) where: Base-Base interactions energy: -33.118 where: short stacking energy: -25.027 Base-Backbone interact. energy: -0.095 local terms energy: -47.404982 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -65.767661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.767661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.767661 (E_RNA) where: Base-Base interactions energy: -22.731 where: short stacking energy: -21.640 Base-Backbone interact. energy: -0.292 local terms energy: -42.745440 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: 2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -125.959712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.959712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.959712 (E_RNA) where: Base-Base interactions energy: -59.101 where: short stacking energy: -59.101 Base-Backbone interact. energy: 1.302 local terms energy: -68.160496 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -119.419084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.419084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.419084 (E_RNA) where: Base-Base interactions energy: -53.831 where: short stacking energy: -53.831 Base-Backbone interact. energy: -0.001 local terms energy: -65.586732 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -118.778719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.778719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.778719 (E_RNA) where: Base-Base interactions energy: -57.068 where: short stacking energy: -55.403 Base-Backbone interact. energy: -0.091 local terms energy: -61.619837 where: bonds (distance) C4'-P energy: -9.576 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -107.363985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.363985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.363985 (E_RNA) where: Base-Base interactions energy: -47.567 where: short stacking energy: -47.567 Base-Backbone interact. energy: -0.120 local terms energy: -59.677461 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -94.369698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.369698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.369698 (E_RNA) where: Base-Base interactions energy: -40.795 where: short stacking energy: -40.795 Base-Backbone interact. energy: -1.618 local terms energy: -51.957350 where: bonds (distance) C4'-P energy: -7.394 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -8.109 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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -89.370372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.370372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.370372 (E_RNA) where: Base-Base interactions energy: -39.684 where: short stacking energy: -39.684 Base-Backbone interact. energy: -0.023 local terms energy: -49.663117 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -89.392482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.392482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.392482 (E_RNA) where: Base-Base interactions energy: -41.417 where: short stacking energy: -39.332 Base-Backbone interact. energy: -0.101 local terms energy: -47.874048 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -10.148 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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -89.253131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.253131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.253131 (E_RNA) where: Base-Base interactions energy: -37.452 where: short stacking energy: -37.452 Base-Backbone interact. energy: -0.098 local terms energy: -51.702829 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -9.930 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -81.207915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.207915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.207915 (E_RNA) where: Base-Base interactions energy: -36.729 where: short stacking energy: -36.729 Base-Backbone interact. energy: -0.142 local terms energy: -44.336656 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -9.524 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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -65.413013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.413013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.413013 (E_RNA) where: Base-Base interactions energy: -24.788 where: short stacking energy: -22.233 Base-Backbone interact. energy: -0.107 local terms energy: -40.518235 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -8.430 flat angles C4'-P-C4' energy: -9.809 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -135.408221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.408221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.408221 (E_RNA) where: Base-Base interactions energy: -66.648 where: short stacking energy: -66.648 Base-Backbone interact. energy: -0.000 local terms energy: -68.760353 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -16.907 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: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -120.522921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.522921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.522921 (E_RNA) where: Base-Base interactions energy: -53.661 where: short stacking energy: -49.828 Base-Backbone interact. energy: -0.002 local terms energy: -66.860665 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -102.077996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.077996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.077996 (E_RNA) where: Base-Base interactions energy: -39.190 where: short stacking energy: -40.390 Base-Backbone interact. energy: -0.083 local terms energy: -62.804932 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -10.314 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: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -104.126617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.126617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.126617 (E_RNA) where: Base-Base interactions energy: -45.131 where: short stacking energy: -45.131 Base-Backbone interact. energy: -0.210 local terms energy: -58.786104 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -90.883327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.883327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.883327 (E_RNA) where: Base-Base interactions energy: -38.983 where: short stacking energy: -38.983 Base-Backbone interact. energy: -0.006 local terms energy: -51.894022 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -9.265 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -90.566994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.566994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.566994 (E_RNA) where: Base-Base interactions energy: -33.631 where: short stacking energy: -33.631 Base-Backbone interact. energy: -0.104 local terms energy: -56.831626 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -10.357 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -90.381794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.381794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.381794 (E_RNA) where: Base-Base interactions energy: -40.140 where: short stacking energy: -40.140 Base-Backbone interact. energy: -0.031 local terms energy: -50.210672 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -73.754684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.754684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.754684 (E_RNA) where: Base-Base interactions energy: -27.153 where: short stacking energy: -27.153 Base-Backbone interact. energy: -0.087 local terms energy: -46.513759 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: 1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -75.784900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.784900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.784900 (E_RNA) where: Base-Base interactions energy: -32.323 where: short stacking energy: -28.600 Base-Backbone interact. energy: -0.045 local terms energy: -43.416657 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -73.999888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.999888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.999888 (E_RNA) where: Base-Base interactions energy: -29.748 where: short stacking energy: -29.748 Base-Backbone interact. energy: -0.148 local terms energy: -44.103974 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -127.695523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.695523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.695523 (E_RNA) where: Base-Base interactions energy: -60.313 where: short stacking energy: -60.313 Base-Backbone interact. energy: -0.065 local terms energy: -67.317713 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -15.947 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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -120.743869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.743869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.743869 (E_RNA) where: Base-Base interactions energy: -58.786 where: short stacking energy: -58.786 Base-Backbone interact. energy: -0.000 local terms energy: -61.957312 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -16.365 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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -106.387545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.387545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.387545 (E_RNA) where: Base-Base interactions energy: -46.520 where: short stacking energy: -46.520 Base-Backbone interact. energy: -0.120 local terms energy: -59.747727 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -104.213505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.213505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.213505 (E_RNA) where: Base-Base interactions energy: -44.165 where: short stacking energy: -44.056 Base-Backbone interact. energy: 0.489 local terms energy: -60.537554 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -11.810 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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -100.304791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.304791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.304791 (E_RNA) where: Base-Base interactions energy: -44.310 where: short stacking energy: -43.968 Base-Backbone interact. energy: -0.071 local terms energy: -55.924057 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -77.579639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.579639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.579639 (E_RNA) where: Base-Base interactions energy: -32.127 where: short stacking energy: -28.135 Base-Backbone interact. energy: 1.664 local terms energy: -47.117499 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -101.026450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.026450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.026450 (E_RNA) where: Base-Base interactions energy: -44.583 where: short stacking energy: -44.583 Base-Backbone interact. energy: -0.000 local terms energy: -56.442820 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -76.342601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.342601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.342601 (E_RNA) where: Base-Base interactions energy: -33.544 where: short stacking energy: -32.669 Base-Backbone interact. energy: -0.048 local terms energy: -42.750581 where: bonds (distance) C4'-P energy: -8.977 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -75.957554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.957554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.957554 (E_RNA) where: Base-Base interactions energy: -31.676 where: short stacking energy: -29.139 Base-Backbone interact. energy: 0.869 local terms energy: -45.150182 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -7.761 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -4.623 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: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -83.355707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.355707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.355707 (E_RNA) where: Base-Base interactions energy: -35.495 where: short stacking energy: -35.495 Base-Backbone interact. energy: -0.002 local terms energy: -47.858955 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -12.239 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: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -141.612373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.612373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.612373 (E_RNA) where: Base-Base interactions energy: -72.128 where: short stacking energy: -69.830 Base-Backbone interact. energy: -0.000 local terms energy: -69.484023 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -19.972 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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -131.906979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.906979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.906979 (E_RNA) where: Base-Base interactions energy: -64.136 where: short stacking energy: -64.136 Base-Backbone interact. energy: -0.008 local terms energy: -67.763458 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -108.573294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.573294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.573294 (E_RNA) where: Base-Base interactions energy: -53.969 where: short stacking energy: -53.969 Base-Backbone interact. energy: -0.030 local terms energy: -54.574319 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -10.074 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -7.795 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -103.468031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.468031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.468031 (E_RNA) where: Base-Base interactions energy: -44.291 where: short stacking energy: -41.766 Base-Backbone interact. energy: -0.043 local terms energy: -59.133294 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -89.342855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.342855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.342855 (E_RNA) where: Base-Base interactions energy: -39.409 where: short stacking energy: -37.246 Base-Backbone interact. energy: -0.183 local terms energy: -49.750464 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -8.986 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -86.359802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.359802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.359802 (E_RNA) where: Base-Base interactions energy: -36.179 where: short stacking energy: -35.434 Base-Backbone interact. energy: -0.356 local terms energy: -49.824455 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -7.698 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: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -96.219606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.219606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.219606 (E_RNA) where: Base-Base interactions energy: -42.427 where: short stacking energy: -41.893 Base-Backbone interact. energy: -0.178 local terms energy: -53.615050 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -10.828 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -10.145 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: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -82.949664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.949664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.949664 (E_RNA) where: Base-Base interactions energy: -32.694 where: short stacking energy: -32.681 Base-Backbone interact. energy: -0.090 local terms energy: -50.166163 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -65.062981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.062981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.062981 (E_RNA) where: Base-Base interactions energy: -21.896 where: short stacking energy: -20.745 Base-Backbone interact. energy: -0.065 local terms energy: -43.102165 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -80.569874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.569874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.569874 (E_RNA) where: Base-Base interactions energy: -35.381 where: short stacking energy: -33.647 Base-Backbone interact. energy: -0.076 local terms energy: -45.112480 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -3.167 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -114.153192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.153192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.153192 (E_RNA) where: Base-Base interactions energy: -53.520 where: short stacking energy: -53.520 Base-Backbone interact. energy: -0.858 local terms energy: -59.774883 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -10.068 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -119.163275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.163275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.163275 (E_RNA) where: Base-Base interactions energy: -48.955 where: short stacking energy: -48.955 Base-Backbone interact. energy: -0.064 local terms energy: -70.144649 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -16.090 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: 25 Temperature: 1.000000 Total energy: -107.604348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.604348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.604348 (E_RNA) where: Base-Base interactions energy: -45.398 where: short stacking energy: -46.698 Base-Backbone interact. energy: -0.013 local terms energy: -62.192700 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -99.490728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.490728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.490728 (E_RNA) where: Base-Base interactions energy: -48.904 where: short stacking energy: -48.904 Base-Backbone interact. energy: -0.105 local terms energy: -50.481647 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -3.139 tors. eta vs tors. theta energy: -12.811 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -99.301847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.301847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.301847 (E_RNA) where: Base-Base interactions energy: -46.076 where: short stacking energy: -46.076 Base-Backbone interact. energy: -0.051 local terms energy: -53.175266 where: bonds (distance) C4'-P energy: -6.417 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -89.243791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.243791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.243791 (E_RNA) where: Base-Base interactions energy: -30.030 where: short stacking energy: -30.030 Base-Backbone interact. energy: 0.177 local terms energy: -59.390208 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -6.159 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: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -99.264408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.264408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.264408 (E_RNA) where: Base-Base interactions energy: -45.683 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.005 local terms energy: -53.576283 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -10.743 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -80.592686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.592686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.592686 (E_RNA) where: Base-Base interactions energy: -28.144 where: short stacking energy: -28.144 Base-Backbone interact. energy: -0.237 local terms energy: -52.211325 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -10.253 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -76.005036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.005036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.005036 (E_RNA) where: Base-Base interactions energy: -28.954 where: short stacking energy: -28.193 Base-Backbone interact. energy: 0.515 local terms energy: -47.565103 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: 0.154 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: 25 Temperature: 1.350000 Total energy: -76.206329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.206329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.206329 (E_RNA) where: Base-Base interactions energy: -30.041 where: short stacking energy: -30.041 Base-Backbone interact. energy: -0.171 local terms energy: -45.994928 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -9.497 flat angles P-C4'-P energy: -3.672 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -125.107402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.107402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.107402 (E_RNA) where: Base-Base interactions energy: -55.007 where: short stacking energy: -55.007 Base-Backbone interact. energy: -0.001 local terms energy: -70.099459 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -15.067 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -123.563859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.563859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.563859 (E_RNA) where: Base-Base interactions energy: -59.067 where: short stacking energy: -56.882 Base-Backbone interact. energy: -0.051 local terms energy: -64.445575 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -106.072822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.072822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.072822 (E_RNA) where: Base-Base interactions energy: -48.837 where: short stacking energy: -48.567 Base-Backbone interact. energy: -0.028 local terms energy: -57.207927 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -11.333 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -11.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -110.523300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.523300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.523300 (E_RNA) where: Base-Base interactions energy: -46.438 where: short stacking energy: -46.438 Base-Backbone interact. energy: -0.017 local terms energy: -64.067454 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -93.107358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.107358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.107358 (E_RNA) where: Base-Base interactions energy: -35.766 where: short stacking energy: -36.073 Base-Backbone interact. energy: 1.190 local terms energy: -58.531424 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -88.635396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.635396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.635396 (E_RNA) where: Base-Base interactions energy: -29.385 where: short stacking energy: -29.081 Base-Backbone interact. energy: -0.071 local terms energy: -59.180107 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -10.232 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: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -88.424741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.424741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.424741 (E_RNA) where: Base-Base interactions energy: -42.112 where: short stacking energy: -40.463 Base-Backbone interact. energy: -0.077 local terms energy: -46.236211 where: bonds (distance) C4'-P energy: -9.757 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -9.239 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -7.340 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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -89.756464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.756464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.756464 (E_RNA) where: Base-Base interactions energy: -34.461 where: short stacking energy: -34.461 Base-Backbone interact. energy: -0.004 local terms energy: -55.291303 where: bonds (distance) C4'-P energy: -8.530 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -76.723239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.723239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.723239 (E_RNA) where: Base-Base interactions energy: -29.378 where: short stacking energy: -29.378 Base-Backbone interact. energy: -0.169 local terms energy: -47.175710 where: bonds (distance) C4'-P energy: -8.425 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -86.369055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.369055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.369055 (E_RNA) where: Base-Base interactions energy: -38.314 where: short stacking energy: -38.314 Base-Backbone interact. energy: -0.032 local terms energy: -48.022719 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -122.991096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.991096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.991096 (E_RNA) where: Base-Base interactions energy: -59.261 where: short stacking energy: -57.629 Base-Backbone interact. energy: -0.384 local terms energy: -63.345932 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -11.485 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -122.994045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.994045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.994045 (E_RNA) where: Base-Base interactions energy: -58.274 where: short stacking energy: -58.274 Base-Backbone interact. energy: -0.023 local terms energy: -64.696704 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -12.689 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: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -114.378658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.378658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.378658 (E_RNA) where: Base-Base interactions energy: -53.119 where: short stacking energy: -50.546 Base-Backbone interact. energy: -0.142 local terms energy: -61.118030 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -87.307988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.307988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.307988 (E_RNA) where: Base-Base interactions energy: -34.787 where: short stacking energy: -31.935 Base-Backbone interact. energy: -0.756 local terms energy: -51.765084 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -100.417272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.417272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.417272 (E_RNA) where: Base-Base interactions energy: -43.195 where: short stacking energy: -43.195 Base-Backbone interact. energy: -0.020 local terms energy: -57.202629 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -14.003 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: 27 Temperature: 1.150000 Total energy: -85.617800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.617800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.617800 (E_RNA) where: Base-Base interactions energy: -35.359 where: short stacking energy: -33.412 Base-Backbone interact. energy: 0.023 local terms energy: -50.282544 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -10.889 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -9.622 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: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -85.133124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.133124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.133124 (E_RNA) where: Base-Base interactions energy: -41.297 where: short stacking energy: -37.125 Base-Backbone interact. energy: -0.060 local terms energy: -43.776210 where: bonds (distance) C4'-P energy: -7.660 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -6.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -82.714324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.714324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.714324 (E_RNA) where: Base-Base interactions energy: -29.811 where: short stacking energy: -29.811 Base-Backbone interact. energy: 0.235 local terms energy: -53.138706 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -9.014 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -3.551 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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -68.303340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.303340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.303340 (E_RNA) where: Base-Base interactions energy: -24.668 where: short stacking energy: -22.424 Base-Backbone interact. energy: -0.018 local terms energy: -43.618124 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -70.551079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.551079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.551079 (E_RNA) where: Base-Base interactions energy: -22.161 where: short stacking energy: -22.161 Base-Backbone interact. energy: -0.212 local terms energy: -48.177731 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: 0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -137.909018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.909018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.909018 (E_RNA) where: Base-Base interactions energy: -64.441 where: short stacking energy: -64.441 Base-Backbone interact. energy: -0.000 local terms energy: -73.467876 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -117.560137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.560137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.560137 (E_RNA) where: Base-Base interactions energy: -53.745 where: short stacking energy: -53.745 Base-Backbone interact. energy: -0.086 local terms energy: -63.729614 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -119.652681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.652681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.652681 (E_RNA) where: Base-Base interactions energy: -49.889 where: short stacking energy: -50.689 Base-Backbone interact. energy: -0.032 local terms energy: -69.731791 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -13.823 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: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -99.680061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.680061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.680061 (E_RNA) where: Base-Base interactions energy: -44.456 where: short stacking energy: -44.259 Base-Backbone interact. energy: 0.266 local terms energy: -55.489768 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -9.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -102.368994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.368994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.368994 (E_RNA) where: Base-Base interactions energy: -51.002 where: short stacking energy: -50.513 Base-Backbone interact. energy: -0.582 local terms energy: -50.784537 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -5.761 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: 28 Temperature: 1.150000 Total energy: -82.235435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.235435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.235435 (E_RNA) where: Base-Base interactions energy: -32.326 where: short stacking energy: -27.515 Base-Backbone interact. energy: -0.240 local terms energy: -49.670023 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -87.525357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.525357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.525357 (E_RNA) where: Base-Base interactions energy: -36.488 where: short stacking energy: -36.488 Base-Backbone interact. energy: -0.131 local terms energy: -50.906317 where: bonds (distance) C4'-P energy: -8.388 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -79.348956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.348956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.348956 (E_RNA) where: Base-Base interactions energy: -28.043 where: short stacking energy: -29.143 Base-Backbone interact. energy: -0.105 local terms energy: -51.200539 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -82.715251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.715251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.715251 (E_RNA) where: Base-Base interactions energy: -40.702 where: short stacking energy: -40.702 Base-Backbone interact. energy: -0.010 local terms energy: -42.003206 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -10.402 flat angles C4'-P-C4' energy: -7.102 flat angles P-C4'-P energy: -3.710 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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -67.550545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.550545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.550545 (E_RNA) where: Base-Base interactions energy: -26.729 where: short stacking energy: -27.529 Base-Backbone interact. energy: -0.123 local terms energy: -40.698467 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -6.002 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -124.460275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.460275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.460275 (E_RNA) where: Base-Base interactions energy: -56.294 where: short stacking energy: -56.011 Base-Backbone interact. energy: -0.004 local terms energy: -68.161730 where: bonds (distance) C4'-P energy: -9.968 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -17.057 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: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -121.784218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.784218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.784218 (E_RNA) where: Base-Base interactions energy: -56.621 where: short stacking energy: -56.621 Base-Backbone interact. energy: -0.005 local terms energy: -65.159078 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -16.320 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: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -98.231727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.231727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.231727 (E_RNA) where: Base-Base interactions energy: -40.928 where: short stacking energy: -30.029 Base-Backbone interact. energy: -0.633 local terms energy: -56.670759 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -108.453324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.453324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.453324 (E_RNA) where: Base-Base interactions energy: -46.368 where: short stacking energy: -46.368 Base-Backbone interact. energy: -0.116 local terms energy: -61.968871 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -9.914 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: 29 Temperature: 1.100000 Total energy: -108.747348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.747348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.747348 (E_RNA) where: Base-Base interactions energy: -51.703 where: short stacking energy: -51.703 Base-Backbone interact. energy: -0.064 local terms energy: -56.980229 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -11.986 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: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -90.641406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.641406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.641406 (E_RNA) where: Base-Base interactions energy: -34.087 where: short stacking energy: -29.758 Base-Backbone interact. energy: -0.533 local terms energy: -56.022183 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -5.324 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -86.328332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.328332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.328332 (E_RNA) where: Base-Base interactions energy: -38.184 where: short stacking energy: -36.539 Base-Backbone interact. energy: -0.322 local terms energy: -47.822128 where: bonds (distance) C4'-P energy: -10.044 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -4.091 tors. eta vs tors. theta energy: -6.553 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: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -87.310503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.310503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.310503 (E_RNA) where: Base-Base interactions energy: -41.134 where: short stacking energy: -41.064 Base-Backbone interact. energy: -0.977 local terms energy: -45.199190 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -10.522 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -5.181 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: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -78.427839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.427839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.427839 (E_RNA) where: Base-Base interactions energy: -30.064 where: short stacking energy: -27.788 Base-Backbone interact. energy: -0.236 local terms energy: -48.127840 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -9.446 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -2.839 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: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -73.160411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.160411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.160411 (E_RNA) where: Base-Base interactions energy: -33.123 where: short stacking energy: -24.047 Base-Backbone interact. energy: -0.205 local terms energy: -39.832724 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -10.048 flat angles C4'-P-C4' energy: -8.433 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -4.231 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: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -123.556376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.556376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.556376 (E_RNA) where: Base-Base interactions energy: -53.062 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.005 local terms energy: -70.489227 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -109.405360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.405360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.405360 (E_RNA) where: Base-Base interactions energy: -44.501 where: short stacking energy: -44.501 Base-Backbone interact. energy: -0.034 local terms energy: -64.870534 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -99.998761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.998761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.998761 (E_RNA) where: Base-Base interactions energy: -47.064 where: short stacking energy: -47.064 Base-Backbone interact. energy: -0.039 local terms energy: -52.895682 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -6.599 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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -105.233897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.233897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.233897 (E_RNA) where: Base-Base interactions energy: -48.464 where: short stacking energy: -36.747 Base-Backbone interact. energy: -1.309 local terms energy: -55.460838 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -94.327321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.327321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.327321 (E_RNA) where: Base-Base interactions energy: -37.424 where: short stacking energy: -37.424 Base-Backbone interact. energy: -0.050 local terms energy: -56.853643 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -93.184560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.184560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.184560 (E_RNA) where: Base-Base interactions energy: -39.156 where: short stacking energy: -38.986 Base-Backbone interact. energy: -0.128 local terms energy: -53.901034 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -76.382448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.382448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.382448 (E_RNA) where: Base-Base interactions energy: -31.524 where: short stacking energy: -27.876 Base-Backbone interact. energy: -0.185 local terms energy: -44.673301 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -10.052 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -76.098484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.098484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.098484 (E_RNA) where: Base-Base interactions energy: -28.477 where: short stacking energy: -22.772 Base-Backbone interact. energy: -0.246 local terms energy: -47.375417 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -68.414483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.414483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.414483 (E_RNA) where: Base-Base interactions energy: -24.670 where: short stacking energy: -24.670 Base-Backbone interact. energy: -0.063 local terms energy: -43.681300 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -8.521 flat angles P-C4'-P energy: -4.296 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -64.541569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.541569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.541569 (E_RNA) where: Base-Base interactions energy: -30.524 where: short stacking energy: -30.008 Base-Backbone interact. energy: 0.340 local terms energy: -34.357110 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -10.972 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: 3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -122.183240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.183240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.183240 (E_RNA) where: Base-Base interactions energy: -62.022 where: short stacking energy: -47.644 Base-Backbone interact. energy: -0.028 local terms energy: -60.133334 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -119.377654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.377654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.377654 (E_RNA) where: Base-Base interactions energy: -54.616 where: short stacking energy: -54.616 Base-Backbone interact. energy: -0.680 local terms energy: -64.081812 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -119.757920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.757920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.757920 (E_RNA) where: Base-Base interactions energy: -55.011 where: short stacking energy: -55.011 Base-Backbone interact. energy: -0.775 local terms energy: -63.972134 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -111.913011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.913011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.913011 (E_RNA) where: Base-Base interactions energy: -56.891 where: short stacking energy: -56.032 Base-Backbone interact. energy: -0.160 local terms energy: -54.861911 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -11.285 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -7.937 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: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -98.917270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.917270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.917270 (E_RNA) where: Base-Base interactions energy: -46.607 where: short stacking energy: -46.607 Base-Backbone interact. energy: -0.101 local terms energy: -52.209929 where: bonds (distance) C4'-P energy: -6.969 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -93.775629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.775629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.775629 (E_RNA) where: Base-Base interactions energy: -38.343 where: short stacking energy: -35.411 Base-Backbone interact. energy: -0.102 local terms energy: -55.329893 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -79.325851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.325851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.325851 (E_RNA) where: Base-Base interactions energy: -32.144 where: short stacking energy: -32.144 Base-Backbone interact. energy: -0.233 local terms energy: -46.948489 where: bonds (distance) C4'-P energy: -10.739 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -4.560 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: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -83.458844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.458844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.458844 (E_RNA) where: Base-Base interactions energy: -26.998 where: short stacking energy: -27.798 Base-Backbone interact. energy: -0.181 local terms energy: -56.280109 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -71.472859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.472859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.472859 (E_RNA) where: Base-Base interactions energy: -22.175 where: short stacking energy: -20.488 Base-Backbone interact. energy: -0.883 local terms energy: -48.415136 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -68.064845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.064845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.064845 (E_RNA) where: Base-Base interactions energy: -25.261 where: short stacking energy: -22.758 Base-Backbone interact. energy: -0.875 local terms energy: -41.928664 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -3.847 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -114.449587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.449587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.449587 (E_RNA) where: Base-Base interactions energy: -46.705 where: short stacking energy: -46.705 Base-Backbone interact. energy: -0.043 local terms energy: -67.701976 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -12.066 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -112.656836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.656836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.656836 (E_RNA) where: Base-Base interactions energy: -51.726 where: short stacking energy: -47.628 Base-Backbone interact. energy: -0.659 local terms energy: -60.272156 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -121.911027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.911027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.911027 (E_RNA) where: Base-Base interactions energy: -61.618 where: short stacking energy: -52.610 Base-Backbone interact. energy: -0.167 local terms energy: -60.125833 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -128.780569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.780569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.780569 (E_RNA) where: Base-Base interactions energy: -60.138 where: short stacking energy: -60.138 Base-Backbone interact. energy: -0.003 local terms energy: -68.639488 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -18.365 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -98.436267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.436267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.436267 (E_RNA) where: Base-Base interactions energy: -40.691 where: short stacking energy: -40.691 Base-Backbone interact. energy: -0.051 local terms energy: -57.694063 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -9.894 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: 32 Temperature: 1.150000 Total energy: -86.961486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.961486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.961486 (E_RNA) where: Base-Base interactions energy: -32.706 where: short stacking energy: -32.706 Base-Backbone interact. energy: -0.168 local terms energy: -54.087307 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -5.811 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: 32 Temperature: 1.200000 Total energy: -79.126828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.126828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.126828 (E_RNA) where: Base-Base interactions energy: -32.249 where: short stacking energy: -27.277 Base-Backbone interact. energy: -0.282 local terms energy: -46.595919 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -86.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.627713 (E_RNA) where: Base-Base interactions energy: -35.436 where: short stacking energy: -35.436 Base-Backbone interact. energy: -0.108 local terms energy: -51.083800 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -4.193 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -79.693312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.693312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.693312 (E_RNA) where: Base-Base interactions energy: -29.252 where: short stacking energy: -26.335 Base-Backbone interact. energy: 1.359 local terms energy: -51.800059 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -4.199 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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -71.443780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.443780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.443780 (E_RNA) where: Base-Base interactions energy: -26.238 where: short stacking energy: -25.148 Base-Backbone interact. energy: -0.434 local terms energy: -44.771532 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -10.700 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: 0.571 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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -124.024511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.024511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.024511 (E_RNA) where: Base-Base interactions energy: -59.935 where: short stacking energy: -59.935 Base-Backbone interact. energy: -0.002 local terms energy: -64.087721 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -13.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -121.640300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.640300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.640300 (E_RNA) where: Base-Base interactions energy: -55.108 where: short stacking energy: -54.933 Base-Backbone interact. energy: 1.044 local terms energy: -67.576273 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -124.394954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.394954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.394954 (E_RNA) where: Base-Base interactions energy: -61.873 where: short stacking energy: -61.873 Base-Backbone interact. energy: -0.002 local terms energy: -62.519922 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -109.633067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.633067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.633067 (E_RNA) where: Base-Base interactions energy: -52.420 where: short stacking energy: -47.279 Base-Backbone interact. energy: -0.047 local terms energy: -57.166261 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -110.800436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.800436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.800436 (E_RNA) where: Base-Base interactions energy: -51.666 where: short stacking energy: -51.666 Base-Backbone interact. energy: -0.017 local terms energy: -59.116773 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -10.375 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -93.234256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.234256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.234256 (E_RNA) where: Base-Base interactions energy: -43.307 where: short stacking energy: -42.401 Base-Backbone interact. energy: 0.883 local terms energy: -50.811116 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -6.985 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -82.888795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.888795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.888795 (E_RNA) where: Base-Base interactions energy: -32.438 where: short stacking energy: -30.889 Base-Backbone interact. energy: -0.169 local terms energy: -50.281504 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -11.113 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: 0.198 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: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -81.646448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.646448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.646448 (E_RNA) where: Base-Base interactions energy: -36.060 where: short stacking energy: -36.060 Base-Backbone interact. energy: 0.204 local terms energy: -45.790419 where: bonds (distance) C4'-P energy: -7.495 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -84.368015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.368015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.368015 (E_RNA) where: Base-Base interactions energy: -35.555 where: short stacking energy: -35.555 Base-Backbone interact. energy: -0.003 local terms energy: -48.809703 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -64.614126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.614126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.614126 (E_RNA) where: Base-Base interactions energy: -27.091 where: short stacking energy: -24.982 Base-Backbone interact. energy: -0.103 local terms energy: -37.419410 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -120.332641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.332641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.332641 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -50.516 Base-Backbone interact. energy: -0.000 local terms energy: -69.816855 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -13.015 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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -118.388120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.388120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.388120 (E_RNA) where: Base-Base interactions energy: -51.146 where: short stacking energy: -51.146 Base-Backbone interact. energy: -0.246 local terms energy: -66.996722 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -122.032256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.032256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.032256 (E_RNA) where: Base-Base interactions energy: -57.204 where: short stacking energy: -53.541 Base-Backbone interact. energy: -0.052 local terms energy: -64.775560 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -99.976406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.976406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.976406 (E_RNA) where: Base-Base interactions energy: -40.159 where: short stacking energy: -40.159 Base-Backbone interact. energy: -0.015 local terms energy: -59.801986 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -10.935 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -88.228917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.228917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.228917 (E_RNA) where: Base-Base interactions energy: -34.861 where: short stacking energy: -34.861 Base-Backbone interact. energy: -0.499 local terms energy: -52.869858 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -5.547 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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -97.240451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.240451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.240451 (E_RNA) where: Base-Base interactions energy: -42.798 where: short stacking energy: -42.798 Base-Backbone interact. energy: -0.006 local terms energy: -54.436579 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -8.283 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -74.497364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.497364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.497364 (E_RNA) where: Base-Base interactions energy: -34.984 where: short stacking energy: -34.984 Base-Backbone interact. energy: -0.418 local terms energy: -39.094966 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -7.859 flat angles C4'-P-C4' energy: -9.972 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -75.779887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.779887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.779887 (E_RNA) where: Base-Base interactions energy: -31.552 where: short stacking energy: -31.514 Base-Backbone interact. energy: -0.134 local terms energy: -44.093100 where: bonds (distance) C4'-P energy: -8.752 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -82.960227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.960227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.960227 (E_RNA) where: Base-Base interactions energy: -33.262 where: short stacking energy: -29.195 Base-Backbone interact. energy: -0.042 local terms energy: -49.656533 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -74.993885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.993885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.993885 (E_RNA) where: Base-Base interactions energy: -27.658 where: short stacking energy: -26.230 Base-Backbone interact. energy: -0.074 local terms energy: -47.261620 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -131.145169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.145169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.145169 (E_RNA) where: Base-Base interactions energy: -67.048 where: short stacking energy: -67.048 Base-Backbone interact. energy: -0.002 local terms energy: -64.094368 where: bonds (distance) C4'-P energy: -4.549 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -17.197 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -122.962207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.962207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.962207 (E_RNA) where: Base-Base interactions energy: -55.660 where: short stacking energy: -55.660 Base-Backbone interact. energy: -0.339 local terms energy: -66.962935 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -107.909653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.909653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.909653 (E_RNA) where: Base-Base interactions energy: -50.984 where: short stacking energy: -49.015 Base-Backbone interact. energy: -0.007 local terms energy: -56.918876 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -4.753 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -97.859349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.859349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.859349 (E_RNA) where: Base-Base interactions energy: -39.096 where: short stacking energy: -39.096 Base-Backbone interact. energy: -1.019 local terms energy: -57.744384 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -4.352 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: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -100.800145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.800145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.800145 (E_RNA) where: Base-Base interactions energy: -38.617 where: short stacking energy: -38.617 Base-Backbone interact. energy: -0.088 local terms energy: -62.094471 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -11.856 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: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -86.991161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.991161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.991161 (E_RNA) where: Base-Base interactions energy: -32.989 where: short stacking energy: -32.989 Base-Backbone interact. energy: -0.014 local terms energy: -53.987915 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -9.558 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -92.449526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.449526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.449526 (E_RNA) where: Base-Base interactions energy: -37.145 where: short stacking energy: -34.250 Base-Backbone interact. energy: 0.009 local terms energy: -55.313398 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -6.922 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: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -90.998227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.998227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.998227 (E_RNA) where: Base-Base interactions energy: -33.276 where: short stacking energy: -33.122 Base-Backbone interact. energy: -0.021 local terms energy: -57.701929 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -82.868189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.868189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.868189 (E_RNA) where: Base-Base interactions energy: -31.328 where: short stacking energy: -31.328 Base-Backbone interact. energy: -0.113 local terms energy: -51.427799 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -9.643 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -65.277493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.277493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.277493 (E_RNA) where: Base-Base interactions energy: -23.872 where: short stacking energy: -23.872 Base-Backbone interact. energy: -0.058 local terms energy: -41.347524 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -10.003 flat angles P-C4'-P energy: -4.309 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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -124.659282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.659282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.659282 (E_RNA) where: Base-Base interactions energy: -58.370 where: short stacking energy: -58.198 Base-Backbone interact. energy: -0.013 local terms energy: -66.276618 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -12.073 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: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -115.136646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.136646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.136646 (E_RNA) where: Base-Base interactions energy: -49.030 where: short stacking energy: -49.030 Base-Backbone interact. energy: -0.739 local terms energy: -65.367186 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -100.938715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.938715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.938715 (E_RNA) where: Base-Base interactions energy: -38.357 where: short stacking energy: -35.518 Base-Backbone interact. energy: -0.020 local terms energy: -62.562019 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -101.875923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.875923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.875923 (E_RNA) where: Base-Base interactions energy: -47.348 where: short stacking energy: -47.348 Base-Backbone interact. energy: 3.306 local terms energy: -57.834026 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -6.871 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -120.780341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.780341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.780341 (E_RNA) where: Base-Base interactions energy: -61.486 where: short stacking energy: -59.999 Base-Backbone interact. energy: -0.018 local terms energy: -59.275707 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -85.573116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.573116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.573116 (E_RNA) where: Base-Base interactions energy: -33.055 where: short stacking energy: -27.566 Base-Backbone interact. energy: -0.316 local terms energy: -52.202283 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -3.439 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: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -83.327084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.327084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.327084 (E_RNA) where: Base-Base interactions energy: -37.815 where: short stacking energy: -33.576 Base-Backbone interact. energy: 0.467 local terms energy: -45.978833 where: bonds (distance) C4'-P energy: -4.004 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -9.640 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: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -72.148513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.148513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.148513 (E_RNA) where: Base-Base interactions energy: -33.531 where: short stacking energy: -33.531 Base-Backbone interact. energy: -0.104 local terms energy: -38.513513 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -4.191 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -81.832805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.832805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.832805 (E_RNA) where: Base-Base interactions energy: -27.678 where: short stacking energy: -27.562 Base-Backbone interact. energy: 0.182 local terms energy: -54.336464 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -72.706124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.706124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.706124 (E_RNA) where: Base-Base interactions energy: -27.043 where: short stacking energy: -27.043 Base-Backbone interact. energy: -0.108 local terms energy: -45.555219 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -10.519 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: 0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -116.264930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.264930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.264930 (E_RNA) where: Base-Base interactions energy: -53.005 where: short stacking energy: -53.005 Base-Backbone interact. energy: -0.070 local terms energy: -63.189546 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -111.582234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.582234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.582234 (E_RNA) where: Base-Base interactions energy: -52.930 where: short stacking energy: -52.930 Base-Backbone interact. energy: -0.006 local terms energy: -58.645882 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -9.818 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -93.547204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.547204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.547204 (E_RNA) where: Base-Base interactions energy: -35.656 where: short stacking energy: -35.656 Base-Backbone interact. energy: -0.071 local terms energy: -57.820682 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -100.573570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.573570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.573570 (E_RNA) where: Base-Base interactions energy: -50.060 where: short stacking energy: -48.185 Base-Backbone interact. energy: -0.237 local terms energy: -50.276451 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -7.285 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -8.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -105.548838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.548838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.548838 (E_RNA) where: Base-Base interactions energy: -43.839 where: short stacking energy: -41.614 Base-Backbone interact. energy: -0.012 local terms energy: -61.698119 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -83.506408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.506408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.506408 (E_RNA) where: Base-Base interactions energy: -31.584 where: short stacking energy: -29.981 Base-Backbone interact. energy: 0.065 local terms energy: -51.987483 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -83.589186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.589186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.589186 (E_RNA) where: Base-Base interactions energy: -39.705 where: short stacking energy: -39.705 Base-Backbone interact. energy: -0.201 local terms energy: -43.684081 where: bonds (distance) C4'-P energy: -9.753 bonds (distance) P-C4' energy: -9.160 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -2.653 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -86.721975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.721975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.721975 (E_RNA) where: Base-Base interactions energy: -31.518 where: short stacking energy: -32.118 Base-Backbone interact. energy: -0.284 local terms energy: -54.920381 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -76.502122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.502122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.502122 (E_RNA) where: Base-Base interactions energy: -28.098 where: short stacking energy: -28.098 Base-Backbone interact. energy: -0.060 local terms energy: -48.344149 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -2.513 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: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -70.149897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.149897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.149897 (E_RNA) where: Base-Base interactions energy: -25.088 where: short stacking energy: -25.088 Base-Backbone interact. energy: -0.097 local terms energy: -44.964235 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -1.521 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -132.637491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.637491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.637491 (E_RNA) where: Base-Base interactions energy: -62.270 where: short stacking energy: -61.383 Base-Backbone interact. energy: -0.038 local terms energy: -70.329369 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -15.741 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: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -122.594380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.594380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.594380 (E_RNA) where: Base-Base interactions energy: -60.058 where: short stacking energy: -60.058 Base-Backbone interact. energy: 0.219 local terms energy: -62.756288 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -15.976 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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -112.179399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.179399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.179399 (E_RNA) where: Base-Base interactions energy: -49.506 where: short stacking energy: -46.749 Base-Backbone interact. energy: -0.342 local terms energy: -62.331565 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -11.079 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: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -105.363241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.363241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.363241 (E_RNA) where: Base-Base interactions energy: -43.937 where: short stacking energy: -42.264 Base-Backbone interact. energy: -0.312 local terms energy: -61.114617 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -9.133 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -102.810624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.810624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.810624 (E_RNA) where: Base-Base interactions energy: -47.758 where: short stacking energy: -39.654 Base-Backbone interact. energy: -0.018 local terms energy: -55.035003 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -95.887138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.887138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.887138 (E_RNA) where: Base-Base interactions energy: -46.386 where: short stacking energy: -47.087 Base-Backbone interact. energy: -0.096 local terms energy: -49.405058 where: bonds (distance) C4'-P energy: -6.903 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -9.661 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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -78.713323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.713323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.713323 (E_RNA) where: Base-Base interactions energy: -27.603 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.051 local terms energy: -51.059150 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -89.200670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.200670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.200670 (E_RNA) where: Base-Base interactions energy: -40.205 where: short stacking energy: -33.539 Base-Backbone interact. energy: -0.114 local terms energy: -48.881679 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -71.871429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.871429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.871429 (E_RNA) where: Base-Base interactions energy: -26.411 where: short stacking energy: -24.068 Base-Backbone interact. energy: -0.143 local terms energy: -45.317200 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -11.214 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -3.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -64.698702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.698702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.698702 (E_RNA) where: Base-Base interactions energy: -23.077 where: short stacking energy: -22.327 Base-Backbone interact. energy: -0.163 local terms energy: -41.458343 where: bonds (distance) C4'-P energy: -9.410 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -9.525 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: 0.275 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: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -128.694550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.694550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.694550 (E_RNA) where: Base-Base interactions energy: -62.348 where: short stacking energy: -62.154 Base-Backbone interact. energy: -0.498 local terms energy: -65.848399 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -121.917301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.917301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.917301 (E_RNA) where: Base-Base interactions energy: -59.696 where: short stacking energy: -53.388 Base-Backbone interact. energy: -0.011 local terms energy: -62.210465 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -13.138 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -95.022182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.022182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.022182 (E_RNA) where: Base-Base interactions energy: -35.077 where: short stacking energy: -35.077 Base-Backbone interact. energy: -0.019 local terms energy: -59.925579 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -8.409 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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -105.430033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.430033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.430033 (E_RNA) where: Base-Base interactions energy: -49.412 where: short stacking energy: -49.412 Base-Backbone interact. energy: -0.073 local terms energy: -55.944579 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -8.653 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -87.156262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.156262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.156262 (E_RNA) where: Base-Base interactions energy: -31.531 where: short stacking energy: -31.531 Base-Backbone interact. energy: -0.011 local terms energy: -55.613740 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -3.416 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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -84.371826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.371826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.371826 (E_RNA) where: Base-Base interactions energy: -33.180 where: short stacking energy: -33.180 Base-Backbone interact. energy: -0.279 local terms energy: -50.912875 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -79.945712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.945712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.945712 (E_RNA) where: Base-Base interactions energy: -30.419 where: short stacking energy: -24.666 Base-Backbone interact. energy: -0.231 local terms energy: -49.295825 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -9.213 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -76.043593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.043593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.043593 (E_RNA) where: Base-Base interactions energy: -27.348 where: short stacking energy: -27.348 Base-Backbone interact. energy: -0.101 local terms energy: -48.594707 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: 0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -76.058417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.058417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.058417 (E_RNA) where: Base-Base interactions energy: -28.959 where: short stacking energy: -26.741 Base-Backbone interact. energy: -0.047 local terms energy: -47.052476 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -78.679383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.679383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.679383 (E_RNA) where: Base-Base interactions energy: -31.681 where: short stacking energy: -31.681 Base-Backbone interact. energy: 0.647 local terms energy: -47.645519 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -10.480 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -123.347277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.347277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.347277 (E_RNA) where: Base-Base interactions energy: -59.991 where: short stacking energy: -54.732 Base-Backbone interact. energy: -0.065 local terms energy: -63.291072 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -137.050017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.050017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.050017 (E_RNA) where: Base-Base interactions energy: -64.679 where: short stacking energy: -59.018 Base-Backbone interact. energy: -0.116 local terms energy: -72.255297 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -107.417289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.417289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.417289 (E_RNA) where: Base-Base interactions energy: -46.901 where: short stacking energy: -46.901 Base-Backbone interact. energy: -0.021 local terms energy: -60.495309 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -104.706109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.706109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.706109 (E_RNA) where: Base-Base interactions energy: -42.827 where: short stacking energy: -42.827 Base-Backbone interact. energy: -0.548 local terms energy: -61.331222 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -11.117 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: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -111.945803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.945803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.945803 (E_RNA) where: Base-Base interactions energy: -52.100 where: short stacking energy: -52.100 Base-Backbone interact. energy: -0.120 local terms energy: -59.725230 where: bonds (distance) C4'-P energy: -8.380 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -85.330666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.330666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.330666 (E_RNA) where: Base-Base interactions energy: -33.731 where: short stacking energy: -33.440 Base-Backbone interact. energy: -0.108 local terms energy: -51.491727 where: bonds (distance) C4'-P energy: -8.817 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -96.267489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.267489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.267489 (E_RNA) where: Base-Base interactions energy: -40.168 where: short stacking energy: -40.168 Base-Backbone interact. energy: 0.831 local terms energy: -56.930516 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -11.123 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: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -84.202303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.202303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.202303 (E_RNA) where: Base-Base interactions energy: -34.020 where: short stacking energy: -30.783 Base-Backbone interact. energy: 2.755 local terms energy: -52.936886 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -79.465451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.465451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.465451 (E_RNA) where: Base-Base interactions energy: -30.442 where: short stacking energy: -30.442 Base-Backbone interact. energy: -0.082 local terms energy: -48.940549 where: bonds (distance) C4'-P energy: -9.613 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -6.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -65.406490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.406490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.406490 (E_RNA) where: Base-Base interactions energy: -23.530 where: short stacking energy: -22.996 Base-Backbone interact. energy: -0.208 local terms energy: -41.668476 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -120.019264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.019264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.019264 (E_RNA) where: Base-Base interactions energy: -57.446 where: short stacking energy: -57.446 Base-Backbone interact. energy: -0.053 local terms energy: -62.519559 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -10.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -115.311817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.311817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.311817 (E_RNA) where: Base-Base interactions energy: -52.880 where: short stacking energy: -51.199 Base-Backbone interact. energy: -0.022 local terms energy: -62.409611 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -122.617400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.617400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.617400 (E_RNA) where: Base-Base interactions energy: -54.624 where: short stacking energy: -54.186 Base-Backbone interact. energy: -0.027 local terms energy: -67.966067 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -13.994 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: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -94.971654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.971654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.971654 (E_RNA) where: Base-Base interactions energy: -37.838 where: short stacking energy: -37.838 Base-Backbone interact. energy: -0.097 local terms energy: -57.036853 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -9.406 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -102.166944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.166944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.166944 (E_RNA) where: Base-Base interactions energy: -42.655 where: short stacking energy: -42.655 Base-Backbone interact. energy: -0.000 local terms energy: -59.511536 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -91.142968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.142968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.142968 (E_RNA) where: Base-Base interactions energy: -36.544 where: short stacking energy: -36.544 Base-Backbone interact. energy: -0.099 local terms energy: -54.500364 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -92.029707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.029707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.029707 (E_RNA) where: Base-Base interactions energy: -39.210 where: short stacking energy: -33.672 Base-Backbone interact. energy: -1.224 local terms energy: -51.595292 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -10.092 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -6.406 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: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -75.429819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.429819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.429819 (E_RNA) where: Base-Base interactions energy: -25.726 where: short stacking energy: -25.052 Base-Backbone interact. energy: -0.003 local terms energy: -49.700452 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -2.629 tors. eta vs tors. theta energy: -7.940 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: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -75.690097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.690097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.690097 (E_RNA) where: Base-Base interactions energy: -31.809 where: short stacking energy: -31.809 Base-Backbone interact. energy: -0.154 local terms energy: -43.726981 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -9.605 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -1.290 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: 41 Temperature: 1.350000 Total energy: -78.253444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.253444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.253444 (E_RNA) where: Base-Base interactions energy: -31.593 where: short stacking energy: -31.593 Base-Backbone interact. energy: -0.070 local terms energy: -46.590293 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -4.881 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -115.457726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.457726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.457726 (E_RNA) where: Base-Base interactions energy: -50.109 where: short stacking energy: -49.352 Base-Backbone interact. energy: -1.280 local terms energy: -64.069235 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -10.442 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: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -119.832796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.832796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.832796 (E_RNA) where: Base-Base interactions energy: -58.596 where: short stacking energy: -58.996 Base-Backbone interact. energy: -0.087 local terms energy: -61.149618 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -106.451559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.451559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.451559 (E_RNA) where: Base-Base interactions energy: -50.518 where: short stacking energy: -50.518 Base-Backbone interact. energy: -0.116 local terms energy: -55.817682 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -10.014 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -115.960228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.960228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.960228 (E_RNA) where: Base-Base interactions energy: -51.384 where: short stacking energy: -51.384 Base-Backbone interact. energy: -0.095 local terms energy: -64.480608 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -13.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -103.241469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.241469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.241469 (E_RNA) where: Base-Base interactions energy: -45.270 where: short stacking energy: -45.270 Base-Backbone interact. energy: -0.018 local terms energy: -57.953321 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -81.737435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.737435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.737435 (E_RNA) where: Base-Base interactions energy: -32.320 where: short stacking energy: -32.242 Base-Backbone interact. energy: -0.083 local terms energy: -49.334577 where: bonds (distance) C4'-P energy: -9.953 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -74.151226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.151226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.151226 (E_RNA) where: Base-Base interactions energy: -32.607 where: short stacking energy: -27.540 Base-Backbone interact. energy: -0.245 local terms energy: -41.300083 where: bonds (distance) C4'-P energy: -9.658 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: 2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -83.342646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.342646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.342646 (E_RNA) where: Base-Base interactions energy: -32.456 where: short stacking energy: -32.456 Base-Backbone interact. energy: -0.031 local terms energy: -50.855824 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -9.626 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -82.261293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.261293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.261293 (E_RNA) where: Base-Base interactions energy: -30.660 where: short stacking energy: -29.963 Base-Backbone interact. energy: -0.007 local terms energy: -51.594043 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -72.354033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.354033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.354033 (E_RNA) where: Base-Base interactions energy: -23.933 where: short stacking energy: -23.933 Base-Backbone interact. energy: -0.049 local terms energy: -48.372232 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -9.477 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -2.283 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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -133.020691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.020691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.020691 (E_RNA) where: Base-Base interactions energy: -67.180 where: short stacking energy: -62.531 Base-Backbone interact. energy: -0.003 local terms energy: -65.837117 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -15.957 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: 43 Temperature: 0.950000 Total energy: -125.336144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.336144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.336144 (E_RNA) where: Base-Base interactions energy: -57.571 where: short stacking energy: -57.571 Base-Backbone interact. energy: -0.004 local terms energy: -67.761321 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -103.723344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.723344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.723344 (E_RNA) where: Base-Base interactions energy: -47.320 where: short stacking energy: -47.320 Base-Backbone interact. energy: -0.491 local terms energy: -55.912120 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -9.739 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -98.107497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.107497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.107497 (E_RNA) where: Base-Base interactions energy: -40.700 where: short stacking energy: -37.380 Base-Backbone interact. energy: -0.089 local terms energy: -57.318781 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -99.865816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.865816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.865816 (E_RNA) where: Base-Base interactions energy: -42.382 where: short stacking energy: -37.074 Base-Backbone interact. energy: -0.064 local terms energy: -57.420504 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -9.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -99.576538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.576538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.576538 (E_RNA) where: Base-Base interactions energy: -45.156 where: short stacking energy: -45.156 Base-Backbone interact. energy: -0.350 local terms energy: -54.070390 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -8.430 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: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -73.203701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.203701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.203701 (E_RNA) where: Base-Base interactions energy: -25.031 where: short stacking energy: -25.031 Base-Backbone interact. energy: -0.584 local terms energy: -47.588834 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -3.049 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -70.429659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.429659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.429659 (E_RNA) where: Base-Base interactions energy: -24.268 where: short stacking energy: -20.956 Base-Backbone interact. energy: -0.116 local terms energy: -46.046105 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -71.683000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.683000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.683000 (E_RNA) where: Base-Base interactions energy: -24.638 where: short stacking energy: -22.654 Base-Backbone interact. energy: -0.176 local terms energy: -46.868503 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -69.409773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.409773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.409773 (E_RNA) where: Base-Base interactions energy: -22.752 where: short stacking energy: -22.752 Base-Backbone interact. energy: -0.631 local terms energy: -46.027185 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -115.589529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.589529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.589529 (E_RNA) where: Base-Base interactions energy: -50.900 where: short stacking energy: -50.815 Base-Backbone interact. energy: -0.242 local terms energy: -64.447354 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -10.803 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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -114.022874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.022874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.022874 (E_RNA) where: Base-Base interactions energy: -56.423 where: short stacking energy: -56.423 Base-Backbone interact. energy: -0.055 local terms energy: -57.544251 where: bonds (distance) C4'-P energy: -9.746 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -12.184 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: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -105.091243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.091243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.091243 (E_RNA) where: Base-Base interactions energy: -47.759 where: short stacking energy: -47.759 Base-Backbone interact. energy: -0.268 local terms energy: -57.064022 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -10.602 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -8.407 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: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -107.260432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.260432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.260432 (E_RNA) where: Base-Base interactions energy: -44.668 where: short stacking energy: -39.486 Base-Backbone interact. energy: -0.049 local terms energy: -62.542990 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -9.473 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: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -92.341178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.341178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.341178 (E_RNA) where: Base-Base interactions energy: -44.352 where: short stacking energy: -44.352 Base-Backbone interact. energy: -0.855 local terms energy: -47.133945 where: bonds (distance) C4'-P energy: -6.414 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -5.414 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -86.405591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.405591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.405591 (E_RNA) where: Base-Base interactions energy: -33.215 where: short stacking energy: -32.050 Base-Backbone interact. energy: -0.384 local terms energy: -52.806684 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -3.496 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: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -82.675794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.675794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.675794 (E_RNA) where: Base-Base interactions energy: -33.450 where: short stacking energy: -33.450 Base-Backbone interact. energy: -0.218 local terms energy: -49.007570 where: bonds (distance) C4'-P energy: -9.832 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -9.538 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -73.619058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.619058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.619058 (E_RNA) where: Base-Base interactions energy: -22.729 where: short stacking energy: -21.900 Base-Backbone interact. energy: -0.073 local terms energy: -50.816552 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -73.471605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.471605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.471605 (E_RNA) where: Base-Base interactions energy: -34.816 where: short stacking energy: -34.816 Base-Backbone interact. energy: 0.190 local terms energy: -38.845315 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -9.083 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -65.878039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.878039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.878039 (E_RNA) where: Base-Base interactions energy: -20.447 where: short stacking energy: -18.670 Base-Backbone interact. energy: -0.296 local terms energy: -45.135762 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -128.473740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.473740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.473740 (E_RNA) where: Base-Base interactions energy: -62.110 where: short stacking energy: -58.474 Base-Backbone interact. energy: -0.133 local terms energy: -66.230997 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -14.437 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -110.166626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.166626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.166626 (E_RNA) where: Base-Base interactions energy: -52.257 where: short stacking energy: -52.257 Base-Backbone interact. energy: -0.031 local terms energy: -57.879154 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -5.903 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -105.930564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.930564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.930564 (E_RNA) where: Base-Base interactions energy: -53.740 where: short stacking energy: -53.740 Base-Backbone interact. energy: 0.640 local terms energy: -52.829916 where: bonds (distance) C4'-P energy: -8.124 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -9.425 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: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -112.428075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.428075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.428075 (E_RNA) where: Base-Base interactions energy: -53.271 where: short stacking energy: -53.271 Base-Backbone interact. energy: -0.000 local terms energy: -59.157048 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -11.232 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: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -104.415248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.415248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.415248 (E_RNA) where: Base-Base interactions energy: -42.614 where: short stacking energy: -42.614 Base-Backbone interact. energy: -0.000 local terms energy: -61.800428 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -94.292801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.292801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.292801 (E_RNA) where: Base-Base interactions energy: -33.671 where: short stacking energy: -33.242 Base-Backbone interact. energy: -0.283 local terms energy: -60.338348 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -89.254455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.254455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.254455 (E_RNA) where: Base-Base interactions energy: -37.598 where: short stacking energy: -37.579 Base-Backbone interact. energy: -0.031 local terms energy: -51.625326 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -77.369299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.369299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.369299 (E_RNA) where: Base-Base interactions energy: -32.779 where: short stacking energy: -31.019 Base-Backbone interact. energy: -0.862 local terms energy: -43.728697 where: bonds (distance) C4'-P energy: -9.473 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -74.599250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.599250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.599250 (E_RNA) where: Base-Base interactions energy: -24.484 where: short stacking energy: -24.484 Base-Backbone interact. energy: -0.120 local terms energy: -49.995064 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -70.729116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.729116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.729116 (E_RNA) where: Base-Base interactions energy: -32.726 where: short stacking energy: -30.744 Base-Backbone interact. energy: -0.328 local terms energy: -37.675218 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -10.032 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: 1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -118.314101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.314101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.314101 (E_RNA) where: Base-Base interactions energy: -51.087 where: short stacking energy: -50.816 Base-Backbone interact. energy: -0.025 local terms energy: -67.202074 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -124.681657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.681657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.681657 (E_RNA) where: Base-Base interactions energy: -56.917 where: short stacking energy: -55.012 Base-Backbone interact. energy: -0.294 local terms energy: -67.470420 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -10.307 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -122.080046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.080046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.080046 (E_RNA) where: Base-Base interactions energy: -57.037 where: short stacking energy: -57.037 Base-Backbone interact. energy: -0.001 local terms energy: -65.042819 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -9.294 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -106.999177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.999177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.999177 (E_RNA) where: Base-Base interactions energy: -43.389 where: short stacking energy: -42.208 Base-Backbone interact. energy: -0.019 local terms energy: -63.591506 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -94.867253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.867253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.867253 (E_RNA) where: Base-Base interactions energy: -43.037 where: short stacking energy: -43.037 Base-Backbone interact. energy: -0.028 local terms energy: -51.802824 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -6.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -99.551903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.551903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.551903 (E_RNA) where: Base-Base interactions energy: -44.881 where: short stacking energy: -44.881 Base-Backbone interact. energy: -0.043 local terms energy: -54.628034 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -3.159 tors. eta vs tors. theta energy: -11.542 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: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -87.131527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.131527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.131527 (E_RNA) where: Base-Base interactions energy: -41.341 where: short stacking energy: -41.341 Base-Backbone interact. energy: -0.017 local terms energy: -45.773922 where: bonds (distance) C4'-P energy: -7.654 bonds (distance) P-C4' energy: -8.487 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -7.893 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: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -74.747382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.747382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.747382 (E_RNA) where: Base-Base interactions energy: -27.905 where: short stacking energy: -24.825 Base-Backbone interact. energy: -0.091 local terms energy: -46.751020 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -3.649 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -66.923542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.923542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.923542 (E_RNA) where: Base-Base interactions energy: -20.512 where: short stacking energy: -16.593 Base-Backbone interact. energy: -0.122 local terms energy: -46.289353 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -79.247636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.247636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.247636 (E_RNA) where: Base-Base interactions energy: -31.505 where: short stacking energy: -25.364 Base-Backbone interact. energy: -0.494 local terms energy: -47.249309 where: bonds (distance) C4'-P energy: -8.177 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -10.616 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -122.407797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.407797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.407797 (E_RNA) where: Base-Base interactions energy: -57.668 where: short stacking energy: -57.078 Base-Backbone interact. energy: -0.277 local terms energy: -64.462663 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -119.028180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.028180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.028180 (E_RNA) where: Base-Base interactions energy: -57.160 where: short stacking energy: -56.540 Base-Backbone interact. energy: -0.116 local terms energy: -61.753044 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -16.657 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -114.390333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.390333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.390333 (E_RNA) where: Base-Base interactions energy: -51.983 where: short stacking energy: -50.801 Base-Backbone interact. energy: -0.010 local terms energy: -62.397237 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -9.702 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: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -106.564994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.564994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.564994 (E_RNA) where: Base-Base interactions energy: -47.524 where: short stacking energy: -41.906 Base-Backbone interact. energy: 1.339 local terms energy: -60.379410 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -6.255 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: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -85.826146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.826146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.826146 (E_RNA) where: Base-Base interactions energy: -31.312 where: short stacking energy: -19.659 Base-Backbone interact. energy: -1.333 local terms energy: -53.181160 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -97.890199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.890199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890199 (E_RNA) where: Base-Base interactions energy: -39.701 where: short stacking energy: -39.265 Base-Backbone interact. energy: -0.290 local terms energy: -57.899093 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -78.162652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.162652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.162652 (E_RNA) where: Base-Base interactions energy: -25.671 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.081 local terms energy: -52.410440 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -100.141061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.141061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.141061 (E_RNA) where: Base-Base interactions energy: -45.207 where: short stacking energy: -42.704 Base-Backbone interact. energy: -0.101 local terms energy: -54.832884 where: bonds (distance) C4'-P energy: -9.703 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -9.383 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: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -79.476526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.476526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.476526 (E_RNA) where: Base-Base interactions energy: -30.692 where: short stacking energy: -30.692 Base-Backbone interact. energy: -0.135 local terms energy: -48.649466 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -7.974 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -65.842443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.842443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.842443 (E_RNA) where: Base-Base interactions energy: -21.292 where: short stacking energy: -21.292 Base-Backbone interact. energy: 0.744 local terms energy: -45.295059 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -136.826808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.826808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.826808 (E_RNA) where: Base-Base interactions energy: -65.124 where: short stacking energy: -65.124 Base-Backbone interact. energy: -0.000 local terms energy: -71.702207 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -119.947649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.947649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.947649 (E_RNA) where: Base-Base interactions energy: -62.248 where: short stacking energy: -60.585 Base-Backbone interact. energy: -0.084 local terms energy: -57.616326 where: bonds (distance) C4'-P energy: -6.708 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -12.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -117.489557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.489557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.489557 (E_RNA) where: Base-Base interactions energy: -58.281 where: short stacking energy: -58.281 Base-Backbone interact. energy: -0.003 local terms energy: -59.205552 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -7.716 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -14.499 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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -100.551818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.551818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.551818 (E_RNA) where: Base-Base interactions energy: -41.074 where: short stacking energy: -36.937 Base-Backbone interact. energy: 0.371 local terms energy: -59.848756 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -88.933315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.933315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.933315 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -34.671 Base-Backbone interact. energy: -0.118 local terms energy: -54.144109 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -6.519 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: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -94.039278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.039278 (E_RNA) where: Base-Base interactions energy: -38.130 where: short stacking energy: -35.265 Base-Backbone interact. energy: 0.546 local terms energy: -56.454703 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -4.399 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -91.465530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.465530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.465530 (E_RNA) where: Base-Base interactions energy: -38.092 where: short stacking energy: -38.092 Base-Backbone interact. energy: -0.105 local terms energy: -53.268729 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -7.238 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: 48 Temperature: 1.250000 Total energy: -83.888450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.888450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.888450 (E_RNA) where: Base-Base interactions energy: -32.857 where: short stacking energy: -32.857 Base-Backbone interact. energy: -0.107 local terms energy: -50.924267 where: bonds (distance) C4'-P energy: -9.137 bonds (distance) P-C4' energy: -10.056 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -84.402697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.402697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.402697 (E_RNA) where: Base-Base interactions energy: -30.440 where: short stacking energy: -30.440 Base-Backbone interact. energy: 0.301 local terms energy: -54.263378 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -6.920 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: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -74.844960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.844960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.844960 (E_RNA) where: Base-Base interactions energy: -27.076 where: short stacking energy: -22.514 Base-Backbone interact. energy: -0.100 local terms energy: -47.668128 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -9.414 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -1.749 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: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -144.463971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.463971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.463971 (E_RNA) where: Base-Base interactions energy: -71.893 where: short stacking energy: -70.437 Base-Backbone interact. energy: -0.000 local terms energy: -72.571022 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -123.562776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.562776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.562776 (E_RNA) where: Base-Base interactions energy: -60.591 where: short stacking energy: -58.085 Base-Backbone interact. energy: -0.032 local terms energy: -62.939438 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -14.008 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: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -126.510372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.510372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.510372 (E_RNA) where: Base-Base interactions energy: -55.147 where: short stacking energy: -55.147 Base-Backbone interact. energy: -0.395 local terms energy: -70.967920 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -13.414 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: 49 Temperature: 1.050000 Total energy: -90.447563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.447563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.447563 (E_RNA) where: Base-Base interactions energy: -42.065 where: short stacking energy: -42.065 Base-Backbone interact. energy: -0.155 local terms energy: -48.227795 where: bonds (distance) C4'-P energy: -8.843 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -92.112578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.112578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.112578 (E_RNA) where: Base-Base interactions energy: -39.857 where: short stacking energy: -38.462 Base-Backbone interact. energy: -0.043 local terms energy: -52.212553 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -79.267019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.267019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.267019 (E_RNA) where: Base-Base interactions energy: -36.689 where: short stacking energy: -36.479 Base-Backbone interact. energy: -0.579 local terms energy: -41.999787 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -8.490 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -4.199 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: 49 Temperature: 1.200000 Total energy: -93.851503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.851503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.851503 (E_RNA) where: Base-Base interactions energy: -40.516 where: short stacking energy: -34.446 Base-Backbone interact. energy: -0.112 local terms energy: -53.223518 where: bonds (distance) C4'-P energy: -9.444 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -9.755 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: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -93.501071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.501071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.501071 (E_RNA) where: Base-Base interactions energy: -40.674 where: short stacking energy: -35.324 Base-Backbone interact. energy: 0.385 local terms energy: -53.212532 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -70.924899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.924899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.924899 (E_RNA) where: Base-Base interactions energy: -26.769 where: short stacking energy: -24.005 Base-Backbone interact. energy: -0.199 local terms energy: -43.956645 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -71.079932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.079932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.079932 (E_RNA) where: Base-Base interactions energy: -32.663 where: short stacking energy: -26.125 Base-Backbone interact. energy: -0.144 local terms energy: -38.273514 where: bonds (distance) C4'-P energy: -5.965 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -9.959 flat angles P-C4'-P energy: -2.364 tors. eta vs tors. theta energy: -2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -114.029764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.029764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.029764 (E_RNA) where: Base-Base interactions energy: -51.205 where: short stacking energy: -51.205 Base-Backbone interact. energy: -0.770 local terms energy: -62.054334 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -128.078935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.078935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.078935 (E_RNA) where: Base-Base interactions energy: -64.887 where: short stacking energy: -64.726 Base-Backbone interact. energy: -0.720 local terms energy: -62.470987 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -13.299 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: 50 Temperature: 1.000000 Total energy: -109.000905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.000905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.000905 (E_RNA) where: Base-Base interactions energy: -47.285 where: short stacking energy: -40.696 Base-Backbone interact. energy: 0.885 local terms energy: -62.601175 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -90.305668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.305668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.305668 (E_RNA) where: Base-Base interactions energy: -37.400 where: short stacking energy: -35.382 Base-Backbone interact. energy: -1.450 local terms energy: -51.455282 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -6.855 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: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -94.260384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.260384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.260384 (E_RNA) where: Base-Base interactions energy: -39.867 where: short stacking energy: -34.976 Base-Backbone interact. energy: -0.135 local terms energy: -54.258783 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -10.935 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -86.241011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.241011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.241011 (E_RNA) where: Base-Base interactions energy: -36.644 where: short stacking energy: -35.973 Base-Backbone interact. energy: -0.227 local terms energy: -49.369672 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -10.231 flat angles C4'-P-C4' energy: -10.011 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -101.832755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.832755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.832755 (E_RNA) where: Base-Base interactions energy: -39.141 where: short stacking energy: -36.805 Base-Backbone interact. energy: -0.002 local terms energy: -62.689295 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -87.858525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.858525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.858525 (E_RNA) where: Base-Base interactions energy: -38.720 where: short stacking energy: -33.810 Base-Backbone interact. energy: -0.119 local terms energy: -49.019454 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -6.704 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -68.927469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.927469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.927469 (E_RNA) where: Base-Base interactions energy: -27.193 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.275 local terms energy: -41.458753 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: 2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -75.264258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.264258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.264258 (E_RNA) where: Base-Base interactions energy: -32.932 where: short stacking energy: -26.259 Base-Backbone interact. energy: -0.643 local terms energy: -41.688814 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -136.285840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.285840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.285840 (E_RNA) where: Base-Base interactions energy: -65.849 where: short stacking energy: -65.849 Base-Backbone interact. energy: -0.001 local terms energy: -70.436391 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -108.947991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.947991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.947991 (E_RNA) where: Base-Base interactions energy: -54.316 where: short stacking energy: -38.826 Base-Backbone interact. energy: -0.340 local terms energy: -54.292322 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -9.724 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: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -112.045012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.045012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.045012 (E_RNA) where: Base-Base interactions energy: -51.072 where: short stacking energy: -51.072 Base-Backbone interact. energy: -0.006 local terms energy: -60.967275 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -11.522 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: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -96.377909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.377909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.377909 (E_RNA) where: Base-Base interactions energy: -40.446 where: short stacking energy: -40.446 Base-Backbone interact. energy: -0.091 local terms energy: -55.841232 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -87.124525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.124525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.124525 (E_RNA) where: Base-Base interactions energy: -35.157 where: short stacking energy: -33.568 Base-Backbone interact. energy: -0.798 local terms energy: -51.168823 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -106.931214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.931214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.931214 (E_RNA) where: Base-Base interactions energy: -51.437 where: short stacking energy: -48.391 Base-Backbone interact. energy: -0.004 local terms energy: -55.490609 where: bonds (distance) C4'-P energy: -6.305 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -79.905919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.905919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.905919 (E_RNA) where: Base-Base interactions energy: -28.986 where: short stacking energy: -28.986 Base-Backbone interact. energy: 0.194 local terms energy: -51.114480 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -87.410102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.410102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.410102 (E_RNA) where: Base-Base interactions energy: -35.471 where: short stacking energy: -35.471 Base-Backbone interact. energy: 0.660 local terms energy: -52.598801 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -77.490057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.490057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.490057 (E_RNA) where: Base-Base interactions energy: -32.902 where: short stacking energy: -31.574 Base-Backbone interact. energy: -0.031 local terms energy: -44.557480 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -7.580 flat angles C4'-P-C4' energy: -11.047 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -70.412599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.412599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.412599 (E_RNA) where: Base-Base interactions energy: -27.483 where: short stacking energy: -27.483 Base-Backbone interact. energy: -0.057 local terms energy: -42.873230 where: bonds (distance) C4'-P energy: -9.265 bonds (distance) P-C4' energy: -9.058 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -123.725074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.725074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.725074 (E_RNA) where: Base-Base interactions energy: -56.332 where: short stacking energy: -56.332 Base-Backbone interact. energy: 1.844 local terms energy: -69.236858 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -120.181076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.181076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.181076 (E_RNA) where: Base-Base interactions energy: -55.638 where: short stacking energy: -54.356 Base-Backbone interact. energy: -0.005 local terms energy: -64.537572 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -108.894877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.894877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.894877 (E_RNA) where: Base-Base interactions energy: -49.524 where: short stacking energy: -48.480 Base-Backbone interact. energy: -0.002 local terms energy: -59.368719 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -11.646 flat angles P-C4'-P energy: -9.450 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -111.995240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.995240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.995240 (E_RNA) where: Base-Base interactions energy: -47.897 where: short stacking energy: -47.897 Base-Backbone interact. energy: -0.028 local terms energy: -64.070328 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -7.102 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: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -109.718994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.718994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.718994 (E_RNA) where: Base-Base interactions energy: -52.862 where: short stacking energy: -44.264 Base-Backbone interact. energy: -0.004 local terms energy: -56.852915 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -93.548711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.548711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.548711 (E_RNA) where: Base-Base interactions energy: -41.795 where: short stacking energy: -41.795 Base-Backbone interact. energy: -0.009 local terms energy: -51.744669 where: bonds (distance) C4'-P energy: -9.445 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -8.996 flat angles P-C4'-P energy: -6.908 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: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -79.891628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.891628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.891628 (E_RNA) where: Base-Base interactions energy: -29.061 where: short stacking energy: -25.003 Base-Backbone interact. energy: -0.450 local terms energy: -50.381235 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -91.167295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.167295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.167295 (E_RNA) where: Base-Base interactions energy: -35.764 where: short stacking energy: -35.210 Base-Backbone interact. energy: -0.222 local terms energy: -55.181955 where: bonds (distance) C4'-P energy: -9.626 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -75.961817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.961817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.961817 (E_RNA) where: Base-Base interactions energy: -29.007 where: short stacking energy: -28.098 Base-Backbone interact. energy: -0.051 local terms energy: -46.904462 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -76.287220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.287220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.287220 (E_RNA) where: Base-Base interactions energy: -32.097 where: short stacking energy: -24.115 Base-Backbone interact. energy: 2.722 local terms energy: -46.912243 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -126.472910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.472910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.472910 (E_RNA) where: Base-Base interactions energy: -57.343 where: short stacking energy: -57.343 Base-Backbone interact. energy: -0.237 local terms energy: -68.892827 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -130.994029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.994029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.994029 (E_RNA) where: Base-Base interactions energy: -64.488 where: short stacking energy: -63.564 Base-Backbone interact. energy: -0.010 local terms energy: -66.496454 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -16.316 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -103.622042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.622042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.622042 (E_RNA) where: Base-Base interactions energy: -46.294 where: short stacking energy: -43.274 Base-Backbone interact. energy: -0.042 local terms energy: -57.286185 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -127.860201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.860201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.860201 (E_RNA) where: Base-Base interactions energy: -57.669 where: short stacking energy: -57.669 Base-Backbone interact. energy: -0.263 local terms energy: -69.928749 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -16.879 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -86.132522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.132522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.132522 (E_RNA) where: Base-Base interactions energy: -34.254 where: short stacking energy: -34.254 Base-Backbone interact. energy: -0.202 local terms energy: -51.676380 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -96.589005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.589005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.589005 (E_RNA) where: Base-Base interactions energy: -41.789 where: short stacking energy: -39.667 Base-Backbone interact. energy: -0.031 local terms energy: -54.769578 where: bonds (distance) C4'-P energy: -8.595 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -90.266092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.266092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.266092 (E_RNA) where: Base-Base interactions energy: -36.271 where: short stacking energy: -34.687 Base-Backbone interact. energy: 0.675 local terms energy: -54.670706 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -10.962 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -86.084493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.084493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.084493 (E_RNA) where: Base-Base interactions energy: -31.316 where: short stacking energy: -31.316 Base-Backbone interact. energy: -0.224 local terms energy: -54.545128 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -84.382250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.382250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.382250 (E_RNA) where: Base-Base interactions energy: -36.958 where: short stacking energy: -36.803 Base-Backbone interact. energy: -0.033 local terms energy: -47.390406 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -5.285 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: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -68.766233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.766233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.766233 (E_RNA) where: Base-Base interactions energy: -27.681 where: short stacking energy: -22.670 Base-Backbone interact. energy: -0.177 local terms energy: -40.907970 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -8.182 flat angles P-C4'-P energy: -6.942 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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -134.861502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.861502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.861502 (E_RNA) where: Base-Base interactions energy: -63.285 where: short stacking energy: -63.285 Base-Backbone interact. energy: -0.000 local terms energy: -71.576435 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -124.913974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.913974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.913974 (E_RNA) where: Base-Base interactions energy: -59.201 where: short stacking energy: -56.814 Base-Backbone interact. energy: -0.141 local terms energy: -65.571598 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -13.609 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: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -139.221028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.221028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.221028 (E_RNA) where: Base-Base interactions energy: -68.764 where: short stacking energy: -68.764 Base-Backbone interact. energy: -0.000 local terms energy: -70.457337 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -19.383 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -115.267217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.267217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.267217 (E_RNA) where: Base-Base interactions energy: -55.922 where: short stacking energy: -47.845 Base-Backbone interact. energy: -1.746 local terms energy: -57.599872 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -11.553 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: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -89.351730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.351730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.351730 (E_RNA) where: Base-Base interactions energy: -40.243 where: short stacking energy: -38.661 Base-Backbone interact. energy: -0.131 local terms energy: -48.978248 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -11.051 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -91.875816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.875816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.875816 (E_RNA) where: Base-Base interactions energy: -37.206 where: short stacking energy: -37.206 Base-Backbone interact. energy: -0.124 local terms energy: -54.545576 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -11.801 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -80.598255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.598255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.598255 (E_RNA) where: Base-Base interactions energy: -31.849 where: short stacking energy: -31.849 Base-Backbone interact. energy: -0.114 local terms energy: -48.635699 where: bonds (distance) C4'-P energy: -7.507 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -74.246084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.246084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.246084 (E_RNA) where: Base-Base interactions energy: -28.276 where: short stacking energy: -27.812 Base-Backbone interact. energy: -0.158 local terms energy: -45.811629 where: bonds (distance) C4'-P energy: -7.398 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -3.413 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: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -72.913657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.913657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.913657 (E_RNA) where: Base-Base interactions energy: -25.021 where: short stacking energy: -25.021 Base-Backbone interact. energy: -0.163 local terms energy: -47.728945 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: 1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -71.465658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.465658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.465658 (E_RNA) where: Base-Base interactions energy: -30.619 where: short stacking energy: -29.243 Base-Backbone interact. energy: 0.075 local terms energy: -40.921838 where: bonds (distance) C4'-P energy: -8.106 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -4.146 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -118.332224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.332224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.332224 (E_RNA) where: Base-Base interactions energy: -56.379 where: short stacking energy: -56.379 Base-Backbone interact. energy: -0.023 local terms energy: -61.931051 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -9.227 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: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -124.467610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.467610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.467610 (E_RNA) where: Base-Base interactions energy: -55.925 where: short stacking energy: -55.757 Base-Backbone interact. energy: -0.116 local terms energy: -68.426734 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -116.841764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.841764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.841764 (E_RNA) where: Base-Base interactions energy: -48.971 where: short stacking energy: -48.971 Base-Backbone interact. energy: -1.436 local terms energy: -66.434378 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -11.802 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -103.074734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.074734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.074734 (E_RNA) where: Base-Base interactions energy: -48.283 where: short stacking energy: -48.283 Base-Backbone interact. energy: 0.382 local terms energy: -55.174140 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -101.855300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.855300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.855300 (E_RNA) where: Base-Base interactions energy: -50.050 where: short stacking energy: -47.183 Base-Backbone interact. energy: -0.604 local terms energy: -51.201899 where: bonds (distance) C4'-P energy: -7.183 bonds (distance) P-C4' energy: -7.498 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -92.739548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.739548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.739548 (E_RNA) where: Base-Base interactions energy: -37.775 where: short stacking energy: -34.714 Base-Backbone interact. energy: -0.756 local terms energy: -54.208238 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -80.976035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.976035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.976035 (E_RNA) where: Base-Base interactions energy: -30.132 where: short stacking energy: -30.132 Base-Backbone interact. energy: -0.491 local terms energy: -50.352503 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -4.000 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: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -78.726145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.726145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.726145 (E_RNA) where: Base-Base interactions energy: -37.903 where: short stacking energy: -35.645 Base-Backbone interact. energy: -0.111 local terms energy: -40.711408 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: 0.028 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -70.646533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.646533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.646533 (E_RNA) where: Base-Base interactions energy: -25.984 where: short stacking energy: -25.984 Base-Backbone interact. energy: 0.588 local terms energy: -45.251182 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -10.715 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: 1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -78.336498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.336498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.336498 (E_RNA) where: Base-Base interactions energy: -29.761 where: short stacking energy: -29.020 Base-Backbone interact. energy: 0.233 local terms energy: -48.808428 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -2.583 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: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -140.693320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.693320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.693320 (E_RNA) where: Base-Base interactions energy: -66.447 where: short stacking energy: -66.447 Base-Backbone interact. energy: -0.098 local terms energy: -74.148399 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -19.424 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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -116.771371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.771371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.771371 (E_RNA) where: Base-Base interactions energy: -57.819 where: short stacking energy: -54.338 Base-Backbone interact. energy: 0.296 local terms energy: -59.248370 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -121.252416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.252416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.252416 (E_RNA) where: Base-Base interactions energy: -55.479 where: short stacking energy: -55.479 Base-Backbone interact. energy: -0.010 local terms energy: -65.764093 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -100.583320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.583320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.583320 (E_RNA) where: Base-Base interactions energy: -38.514 where: short stacking energy: -38.514 Base-Backbone interact. energy: -0.161 local terms energy: -61.908742 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -109.651716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.651716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.651716 (E_RNA) where: Base-Base interactions energy: -54.128 where: short stacking energy: -54.128 Base-Backbone interact. energy: -0.002 local terms energy: -55.521962 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -90.567007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.567007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.567007 (E_RNA) where: Base-Base interactions energy: -42.648 where: short stacking energy: -33.627 Base-Backbone interact. energy: -0.118 local terms energy: -47.800783 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -84.189490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.189490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.189490 (E_RNA) where: Base-Base interactions energy: -30.740 where: short stacking energy: -30.740 Base-Backbone interact. energy: -0.000 local terms energy: -53.449102 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -10.507 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -87.261494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.261494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.261494 (E_RNA) where: Base-Base interactions energy: -36.605 where: short stacking energy: -36.228 Base-Backbone interact. energy: -0.049 local terms energy: -50.607916 where: bonds (distance) C4'-P energy: -10.498 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -80.265972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.265972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.265972 (E_RNA) where: Base-Base interactions energy: -34.884 where: short stacking energy: -33.665 Base-Backbone interact. energy: -0.263 local terms energy: -45.119256 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -74.466879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.466879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.466879 (E_RNA) where: Base-Base interactions energy: -24.679 where: short stacking energy: -24.679 Base-Backbone interact. energy: -0.053 local terms energy: -49.735364 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -6.673 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -141.749243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.749243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.749243 (E_RNA) where: Base-Base interactions energy: -75.879 where: short stacking energy: -75.879 Base-Backbone interact. energy: -0.000 local terms energy: -65.869947 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -10.682 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -122.088334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.088334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.088334 (E_RNA) where: Base-Base interactions energy: -57.057 where: short stacking energy: -57.057 Base-Backbone interact. energy: -0.020 local terms energy: -65.011388 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -14.100 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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -103.058147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.058147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.058147 (E_RNA) where: Base-Base interactions energy: -39.771 where: short stacking energy: -39.771 Base-Backbone interact. energy: -0.045 local terms energy: -63.241657 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -101.201175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.201175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.201175 (E_RNA) where: Base-Base interactions energy: -40.620 where: short stacking energy: -40.620 Base-Backbone interact. energy: -0.099 local terms energy: -60.482192 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -87.701037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.701037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.701037 (E_RNA) where: Base-Base interactions energy: -34.475 where: short stacking energy: -34.475 Base-Backbone interact. energy: 2.061 local terms energy: -55.286960 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -86.247202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.247202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.247202 (E_RNA) where: Base-Base interactions energy: -33.061 where: short stacking energy: -33.061 Base-Backbone interact. energy: -0.022 local terms energy: -53.164898 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -76.706707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.706707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.706707 (E_RNA) where: Base-Base interactions energy: -32.314 where: short stacking energy: -31.272 Base-Backbone interact. energy: -0.110 local terms energy: -44.282845 where: bonds (distance) C4'-P energy: -7.510 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -79.777085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.777085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.777085 (E_RNA) where: Base-Base interactions energy: -31.386 where: short stacking energy: -31.190 Base-Backbone interact. energy: -0.040 local terms energy: -48.350818 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -8.479 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -79.353141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.353141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.353141 (E_RNA) where: Base-Base interactions energy: -31.009 where: short stacking energy: -31.009 Base-Backbone interact. energy: -0.451 local terms energy: -47.893090 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -3.439 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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -79.066834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.066834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.066834 (E_RNA) where: Base-Base interactions energy: -39.142 where: short stacking energy: -30.355 Base-Backbone interact. energy: 0.203 local terms energy: -40.127853 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -11.485 flat angles C4'-P-C4' energy: -8.364 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -128.703378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.703378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.703378 (E_RNA) where: Base-Base interactions energy: -57.056 where: short stacking energy: -57.056 Base-Backbone interact. energy: -0.001 local terms energy: -71.646854 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -122.075803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.075803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.075803 (E_RNA) where: Base-Base interactions energy: -54.906 where: short stacking energy: -54.906 Base-Backbone interact. energy: 0.068 local terms energy: -67.237606 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -113.765994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.765994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.765994 (E_RNA) where: Base-Base interactions energy: -52.636 where: short stacking energy: -52.636 Base-Backbone interact. energy: -0.000 local terms energy: -61.129628 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -106.143832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.143832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.143832 (E_RNA) where: Base-Base interactions energy: -44.799 where: short stacking energy: -44.618 Base-Backbone interact. energy: -0.305 local terms energy: -61.039791 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -100.283409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.283409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.283409 (E_RNA) where: Base-Base interactions energy: -44.540 where: short stacking energy: -44.540 Base-Backbone interact. energy: -0.022 local terms energy: -55.721457 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -98.231411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.231411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.231411 (E_RNA) where: Base-Base interactions energy: -39.923 where: short stacking energy: -39.923 Base-Backbone interact. energy: -0.087 local terms energy: -58.221051 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -93.952914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.952914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.952914 (E_RNA) where: Base-Base interactions energy: -43.278 where: short stacking energy: -41.583 Base-Backbone interact. energy: -0.185 local terms energy: -50.489822 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -8.237 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -7.508 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -76.306763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.306763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.306763 (E_RNA) where: Base-Base interactions energy: -25.692 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.148 local terms energy: -50.466365 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -78.809246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.809246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.809246 (E_RNA) where: Base-Base interactions energy: -27.473 where: short stacking energy: -23.351 Base-Backbone interact. energy: -0.685 local terms energy: -50.651225 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -3.197 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: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -67.865722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.865722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.865722 (E_RNA) where: Base-Base interactions energy: -23.320 where: short stacking energy: -23.320 Base-Backbone interact. energy: -0.011 local terms energy: -44.534735 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -8.469 flat angles C4'-P-C4' energy: -10.325 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -130.054169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.054169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.054169 (E_RNA) where: Base-Base interactions energy: -59.289 where: short stacking energy: -59.289 Base-Backbone interact. energy: -0.017 local terms energy: -70.747579 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -116.458266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.458266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.458266 (E_RNA) where: Base-Base interactions energy: -56.778 where: short stacking energy: -52.283 Base-Backbone interact. energy: 1.309 local terms energy: -60.989634 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -121.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.978067 (E_RNA) where: Base-Base interactions energy: -60.385 where: short stacking energy: -59.225 Base-Backbone interact. energy: -0.136 local terms energy: -61.457872 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -103.196176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.196176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.196176 (E_RNA) where: Base-Base interactions energy: -43.878 where: short stacking energy: -41.614 Base-Backbone interact. energy: -0.005 local terms energy: -59.313511 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -91.224126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.224126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.224126 (E_RNA) where: Base-Base interactions energy: -37.749 where: short stacking energy: -33.467 Base-Backbone interact. energy: -0.336 local terms energy: -53.139147 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -11.082 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -104.522047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.522047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.522047 (E_RNA) where: Base-Base interactions energy: -49.006 where: short stacking energy: -49.006 Base-Backbone interact. energy: -0.124 local terms energy: -55.391359 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -9.586 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -85.646798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.646798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.646798 (E_RNA) where: Base-Base interactions energy: -38.300 where: short stacking energy: -38.300 Base-Backbone interact. energy: -0.230 local terms energy: -47.116286 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: -1.258 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -77.648682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.648682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.648682 (E_RNA) where: Base-Base interactions energy: -32.369 where: short stacking energy: -30.446 Base-Backbone interact. energy: -0.123 local terms energy: -45.157175 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -79.059335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.059335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.059335 (E_RNA) where: Base-Base interactions energy: -28.695 where: short stacking energy: -28.695 Base-Backbone interact. energy: -0.111 local terms energy: -50.252874 where: bonds (distance) C4'-P energy: -8.363 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -66.149536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.149536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.149536 (E_RNA) where: Base-Base interactions energy: -21.464 where: short stacking energy: -21.464 Base-Backbone interact. energy: -0.332 local terms energy: -44.352639 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -125.064602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.064602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.064602 (E_RNA) where: Base-Base interactions energy: -56.467 where: short stacking energy: -56.467 Base-Backbone interact. energy: -0.048 local terms energy: -68.549164 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -15.663 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: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -109.674281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.674281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.674281 (E_RNA) where: Base-Base interactions energy: -48.030 where: short stacking energy: -48.030 Base-Backbone interact. energy: -0.002 local terms energy: -61.642887 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -13.049 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -109.331197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.331197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.331197 (E_RNA) where: Base-Base interactions energy: -44.301 where: short stacking energy: -38.770 Base-Backbone interact. energy: -0.073 local terms energy: -64.957476 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -109.284196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.284196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.284196 (E_RNA) where: Base-Base interactions energy: -46.926 where: short stacking energy: -46.926 Base-Backbone interact. energy: -0.233 local terms energy: -62.125450 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -94.888504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.888504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.888504 (E_RNA) where: Base-Base interactions energy: -38.452 where: short stacking energy: -34.946 Base-Backbone interact. energy: -1.048 local terms energy: -55.388889 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -7.223 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: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -86.077286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.077286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.077286 (E_RNA) where: Base-Base interactions energy: -37.360 where: short stacking energy: -37.142 Base-Backbone interact. energy: -0.009 local terms energy: -48.708988 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -10.361 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -5.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -86.442261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.442261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.442261 (E_RNA) where: Base-Base interactions energy: -33.634 where: short stacking energy: -32.283 Base-Backbone interact. energy: -0.119 local terms energy: -52.688967 where: bonds (distance) C4'-P energy: -9.480 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -88.677648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.677648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.677648 (E_RNA) where: Base-Base interactions energy: -36.079 where: short stacking energy: -35.611 Base-Backbone interact. energy: -1.054 local terms energy: -51.544764 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -77.653909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.653909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.653909 (E_RNA) where: Base-Base interactions energy: -28.829 where: short stacking energy: -28.663 Base-Backbone interact. energy: -0.006 local terms energy: -48.818881 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -9.562 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -76.988133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.988133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.988133 (E_RNA) where: Base-Base interactions energy: -28.951 where: short stacking energy: -27.855 Base-Backbone interact. energy: -0.024 local terms energy: -48.013365 where: bonds (distance) C4'-P energy: -10.388 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -126.339190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.339190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.339190 (E_RNA) where: Base-Base interactions energy: -61.756 where: short stacking energy: -61.756 Base-Backbone interact. energy: -0.000 local terms energy: -64.583229 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -117.681550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.681550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.681550 (E_RNA) where: Base-Base interactions energy: -50.130 where: short stacking energy: -46.589 Base-Backbone interact. energy: -0.500 local terms energy: -67.051061 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -103.069490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.069490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.069490 (E_RNA) where: Base-Base interactions energy: -47.092 where: short stacking energy: -47.092 Base-Backbone interact. energy: -0.236 local terms energy: -55.740597 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -105.646954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.646954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.646954 (E_RNA) where: Base-Base interactions energy: -47.891 where: short stacking energy: -42.743 Base-Backbone interact. energy: -0.027 local terms energy: -57.728845 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -99.378523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.378523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.378523 (E_RNA) where: Base-Base interactions energy: -46.713 where: short stacking energy: -45.422 Base-Backbone interact. energy: -0.034 local terms energy: -52.631360 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -10.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -78.689411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.689411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.689411 (E_RNA) where: Base-Base interactions energy: -33.600 where: short stacking energy: -24.630 Base-Backbone interact. energy: -0.111 local terms energy: -44.978274 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -9.185 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -93.508037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.508037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.508037 (E_RNA) where: Base-Base interactions energy: -36.951 where: short stacking energy: -35.372 Base-Backbone interact. energy: 0.190 local terms energy: -56.747307 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -86.733161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.733161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.733161 (E_RNA) where: Base-Base interactions energy: -37.222 where: short stacking energy: -36.912 Base-Backbone interact. energy: -0.071 local terms energy: -49.440618 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -9.214 flat angles P-C4'-P energy: -10.596 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: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -73.580209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.580209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.580209 (E_RNA) where: Base-Base interactions energy: -28.228 where: short stacking energy: -27.613 Base-Backbone interact. energy: -0.180 local terms energy: -45.171931 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -6.095 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -72.057694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.057694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.057694 (E_RNA) where: Base-Base interactions energy: -29.256 where: short stacking energy: -28.792 Base-Backbone interact. energy: -1.056 local terms energy: -41.745797 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -128.953677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.953677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.953677 (E_RNA) where: Base-Base interactions energy: -60.963 where: short stacking energy: -60.963 Base-Backbone interact. energy: -0.022 local terms energy: -67.968875 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -3.478 tors. eta vs tors. theta energy: -18.591 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -128.011464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.011464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.011464 (E_RNA) where: Base-Base interactions energy: -60.820 where: short stacking energy: -60.820 Base-Backbone interact. energy: -0.010 local terms energy: -67.181487 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -116.663043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.663043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.663043 (E_RNA) where: Base-Base interactions energy: -49.826 where: short stacking energy: -49.826 Base-Backbone interact. energy: -0.001 local terms energy: -66.836241 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -11.335 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -104.271153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.271153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.271153 (E_RNA) where: Base-Base interactions energy: -46.105 where: short stacking energy: -45.093 Base-Backbone interact. energy: -0.099 local terms energy: -58.066937 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -3.511 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -93.147660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.147660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.147660 (E_RNA) where: Base-Base interactions energy: -38.215 where: short stacking energy: -35.721 Base-Backbone interact. energy: 0.059 local terms energy: -54.992238 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -7.450 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: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -90.034039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.034039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.034039 (E_RNA) where: Base-Base interactions energy: -38.897 where: short stacking energy: -37.565 Base-Backbone interact. energy: 1.451 local terms energy: -52.588035 where: bonds (distance) C4'-P energy: -9.382 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -5.473 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: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -85.801052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.801052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.801052 (E_RNA) where: Base-Base interactions energy: -37.694 where: short stacking energy: -37.694 Base-Backbone interact. energy: -0.015 local terms energy: -48.092682 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -78.711725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.711725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.711725 (E_RNA) where: Base-Base interactions energy: -28.588 where: short stacking energy: -27.041 Base-Backbone interact. energy: -0.514 local terms energy: -49.610529 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -71.398261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.398261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.398261 (E_RNA) where: Base-Base interactions energy: -22.499 where: short stacking energy: -22.450 Base-Backbone interact. energy: 0.281 local terms energy: -49.179718 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -64.572086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.572086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.572086 (E_RNA) where: Base-Base interactions energy: -24.789 where: short stacking energy: -21.282 Base-Backbone interact. energy: -0.534 local terms energy: -39.249797 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -126.195419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.195419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.195419 (E_RNA) where: Base-Base interactions energy: -56.182 where: short stacking energy: -54.122 Base-Backbone interact. energy: -1.657 local terms energy: -68.356458 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -121.551441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.551441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.551441 (E_RNA) where: Base-Base interactions energy: -55.642 where: short stacking energy: -55.642 Base-Backbone interact. energy: -0.067 local terms energy: -65.841770 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -108.039538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.039538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.039538 (E_RNA) where: Base-Base interactions energy: -44.891 where: short stacking energy: -42.337 Base-Backbone interact. energy: -0.212 local terms energy: -62.935739 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -106.303949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.303949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.303949 (E_RNA) where: Base-Base interactions energy: -45.667 where: short stacking energy: -44.116 Base-Backbone interact. energy: 0.066 local terms energy: -60.703701 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -12.081 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: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -107.651904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.651904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.651904 (E_RNA) where: Base-Base interactions energy: -52.865 where: short stacking energy: -49.571 Base-Backbone interact. energy: 0.303 local terms energy: -55.090758 where: bonds (distance) C4'-P energy: -10.834 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -81.112404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.112404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.112404 (E_RNA) where: Base-Base interactions energy: -28.288 where: short stacking energy: -26.761 Base-Backbone interact. energy: -0.050 local terms energy: -52.774641 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -6.547 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: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -97.002337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.002337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.002337 (E_RNA) where: Base-Base interactions energy: -40.507 where: short stacking energy: -40.507 Base-Backbone interact. energy: -0.024 local terms energy: -56.472059 where: bonds (distance) C4'-P energy: -10.577 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -87.467259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.467259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.467259 (E_RNA) where: Base-Base interactions energy: -36.232 where: short stacking energy: -36.232 Base-Backbone interact. energy: -0.207 local terms energy: -51.028428 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -81.676185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.676185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.676185 (E_RNA) where: Base-Base interactions energy: -40.689 where: short stacking energy: -36.651 Base-Backbone interact. energy: -0.200 local terms energy: -40.787004 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -3.509 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: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -75.194920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.194920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.194920 (E_RNA) where: Base-Base interactions energy: -30.951 where: short stacking energy: -30.318 Base-Backbone interact. energy: -0.151 local terms energy: -44.093821 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -114.447554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.447554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.447554 (E_RNA) where: Base-Base interactions energy: -55.222 where: short stacking energy: -55.222 Base-Backbone interact. energy: -0.234 local terms energy: -58.991017 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -103.128978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.128978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.128978 (E_RNA) where: Base-Base interactions energy: -43.563 where: short stacking energy: -40.578 Base-Backbone interact. energy: -0.021 local terms energy: -59.545015 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -90.289478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.289478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.289478 (E_RNA) where: Base-Base interactions energy: -31.086 where: short stacking energy: -29.846 Base-Backbone interact. energy: -0.105 local terms energy: -59.098005 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -6.295 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: 64 Temperature: 1.050000 Total energy: -98.834513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.834513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.834513 (E_RNA) where: Base-Base interactions energy: -45.413 where: short stacking energy: -45.218 Base-Backbone interact. energy: 0.358 local terms energy: -53.779558 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -106.059934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.059934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.059934 (E_RNA) where: Base-Base interactions energy: -44.624 where: short stacking energy: -44.624 Base-Backbone interact. energy: -0.086 local terms energy: -61.349181 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -11.474 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -84.316193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.316193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.316193 (E_RNA) where: Base-Base interactions energy: -35.531 where: short stacking energy: -35.162 Base-Backbone interact. energy: -0.138 local terms energy: -48.646980 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -1.877 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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -93.090607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.090607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.090607 (E_RNA) where: Base-Base interactions energy: -38.328 where: short stacking energy: -38.328 Base-Backbone interact. energy: -0.073 local terms energy: -54.689791 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -87.733330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.733330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.733330 (E_RNA) where: Base-Base interactions energy: -34.025 where: short stacking energy: -34.025 Base-Backbone interact. energy: -0.220 local terms energy: -53.487534 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -78.194005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.194005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.194005 (E_RNA) where: Base-Base interactions energy: -30.436 where: short stacking energy: -30.436 Base-Backbone interact. energy: 0.279 local terms energy: -48.037063 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -65.173650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.173650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.173650 (E_RNA) where: Base-Base interactions energy: -28.374 where: short stacking energy: -22.651 Base-Backbone interact. energy: -0.070 local terms energy: -36.728882 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -6.304 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -0.026 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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -139.322626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.322626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.322626 (E_RNA) where: Base-Base interactions energy: -70.934 where: short stacking energy: -70.934 Base-Backbone interact. energy: -0.000 local terms energy: -68.388225 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -107.635367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.635367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.635367 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -52.411 Base-Backbone interact. energy: -0.178 local terms energy: -55.046512 where: bonds (distance) C4'-P energy: -9.969 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -97.644266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.644266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.644266 (E_RNA) where: Base-Base interactions energy: -45.104 where: short stacking energy: -30.797 Base-Backbone interact. energy: -0.167 local terms energy: -52.373137 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -102.359982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.359982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.359982 (E_RNA) where: Base-Base interactions energy: -46.731 where: short stacking energy: -46.731 Base-Backbone interact. energy: -0.025 local terms energy: -55.604402 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -11.102 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: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -86.420706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.420706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.420706 (E_RNA) where: Base-Base interactions energy: -37.401 where: short stacking energy: -31.827 Base-Backbone interact. energy: -0.912 local terms energy: -48.108312 where: bonds (distance) C4'-P energy: -10.590 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -90.913361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.913361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.913361 (E_RNA) where: Base-Base interactions energy: -39.904 where: short stacking energy: -39.904 Base-Backbone interact. energy: -0.410 local terms energy: -50.599193 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -10.289 flat angles C4'-P-C4' energy: -9.512 flat angles P-C4'-P energy: -7.769 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: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -79.562777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.562777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.562777 (E_RNA) where: Base-Base interactions energy: -23.681 where: short stacking energy: -23.535 Base-Backbone interact. energy: -0.046 local terms energy: -55.835047 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -76.464519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.464519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.464519 (E_RNA) where: Base-Base interactions energy: -32.296 where: short stacking energy: -30.417 Base-Backbone interact. energy: -0.153 local terms energy: -44.015062 where: bonds (distance) C4'-P energy: -8.685 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -7.675 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -80.092533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.092533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.092533 (E_RNA) where: Base-Base interactions energy: -33.004 where: short stacking energy: -29.864 Base-Backbone interact. energy: -1.208 local terms energy: -45.881142 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -8.458 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -70.977529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.977529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.977529 (E_RNA) where: Base-Base interactions energy: -24.177 where: short stacking energy: -24.177 Base-Backbone interact. energy: -0.555 local terms energy: -46.245729 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -3.349 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: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -133.363314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.363314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.363314 (E_RNA) where: Base-Base interactions energy: -64.386 where: short stacking energy: -64.386 Base-Backbone interact. energy: -0.014 local terms energy: -68.963623 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -120.163844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.163844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.163844 (E_RNA) where: Base-Base interactions energy: -56.980 where: short stacking energy: -56.980 Base-Backbone interact. energy: -0.017 local terms energy: -63.166870 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -113.727361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.727361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.727361 (E_RNA) where: Base-Base interactions energy: -46.861 where: short stacking energy: -46.861 Base-Backbone interact. energy: -0.077 local terms energy: -66.789342 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -90.263267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.263267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.263267 (E_RNA) where: Base-Base interactions energy: -38.704 where: short stacking energy: -37.611 Base-Backbone interact. energy: -0.092 local terms energy: -51.467060 where: bonds (distance) C4'-P energy: -5.527 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -92.700571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.700571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.700571 (E_RNA) where: Base-Base interactions energy: -42.060 where: short stacking energy: -42.060 Base-Backbone interact. energy: -0.223 local terms energy: -50.417733 where: bonds (distance) C4'-P energy: -9.804 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -83.773369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.773369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.773369 (E_RNA) where: Base-Base interactions energy: -37.605 where: short stacking energy: -29.835 Base-Backbone interact. energy: 0.235 local terms energy: -46.402914 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -9.663 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -1.638 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -80.885695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.885695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.885695 (E_RNA) where: Base-Base interactions energy: -33.104 where: short stacking energy: -28.067 Base-Backbone interact. energy: -0.224 local terms energy: -47.556990 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -1.925 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: 66 Temperature: 1.250000 Total energy: -83.088521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.088521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.088521 (E_RNA) where: Base-Base interactions energy: -31.984 where: short stacking energy: -30.981 Base-Backbone interact. energy: -0.014 local terms energy: -51.090646 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -7.633 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: 66 Temperature: 1.300000 Total energy: -78.879096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.879096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.879096 (E_RNA) where: Base-Base interactions energy: -27.932 where: short stacking energy: -27.191 Base-Backbone interact. energy: -0.018 local terms energy: -50.928929 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -66.469156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.469156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.469156 (E_RNA) where: Base-Base interactions energy: -16.200 where: short stacking energy: -14.815 Base-Backbone interact. energy: -0.139 local terms energy: -50.129955 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -124.148626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.148626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.148626 (E_RNA) where: Base-Base interactions energy: -56.857 where: short stacking energy: -52.192 Base-Backbone interact. energy: -0.108 local terms energy: -67.183808 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -113.768158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.768158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.768158 (E_RNA) where: Base-Base interactions energy: -47.296 where: short stacking energy: -47.296 Base-Backbone interact. energy: 1.351 local terms energy: -67.823105 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -15.539 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: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -114.206801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.206801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.206801 (E_RNA) where: Base-Base interactions energy: -53.690 where: short stacking energy: -53.690 Base-Backbone interact. energy: -0.014 local terms energy: -60.502905 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -97.809511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.809511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.809511 (E_RNA) where: Base-Base interactions energy: -40.453 where: short stacking energy: -40.453 Base-Backbone interact. energy: -0.046 local terms energy: -57.309932 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -11.196 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -92.984628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.984628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.984628 (E_RNA) where: Base-Base interactions energy: -41.823 where: short stacking energy: -41.472 Base-Backbone interact. energy: 0.650 local terms energy: -51.812418 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -8.343 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: 67 Temperature: 1.150000 Total energy: -86.966439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.966439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.966439 (E_RNA) where: Base-Base interactions energy: -29.821 where: short stacking energy: -29.821 Base-Backbone interact. energy: -0.154 local terms energy: -56.991679 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -85.180159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.180159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.180159 (E_RNA) where: Base-Base interactions energy: -35.623 where: short stacking energy: -35.623 Base-Backbone interact. energy: -0.108 local terms energy: -49.449741 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -2.256 tors. eta vs tors. theta energy: -9.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -85.297382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.297382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.297382 (E_RNA) where: Base-Base interactions energy: -30.275 where: short stacking energy: -30.275 Base-Backbone interact. energy: 1.146 local terms energy: -56.168878 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -79.676108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.676108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.676108 (E_RNA) where: Base-Base interactions energy: -35.353 where: short stacking energy: -35.353 Base-Backbone interact. energy: 0.932 local terms energy: -45.255014 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -5.440 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -72.096823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.096823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.096823 (E_RNA) where: Base-Base interactions energy: -21.681 where: short stacking energy: -21.023 Base-Backbone interact. energy: 0.668 local terms energy: -51.083655 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -10.839 flat angles P-C4'-P energy: -3.208 tors. eta vs tors. theta energy: -6.015 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: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -123.405582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.405582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.405582 (E_RNA) where: Base-Base interactions energy: -55.958 where: short stacking energy: -55.958 Base-Backbone interact. energy: -0.000 local terms energy: -67.446636 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -127.210602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.210602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.210602 (E_RNA) where: Base-Base interactions energy: -62.857 where: short stacking energy: -62.857 Base-Backbone interact. energy: -0.019 local terms energy: -64.334307 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -2.658 tors. eta vs tors. theta energy: -19.233 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -111.010547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.010547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.010547 (E_RNA) where: Base-Base interactions energy: -53.329 where: short stacking energy: -53.329 Base-Backbone interact. energy: -0.168 local terms energy: -57.513847 where: bonds (distance) C4'-P energy: -9.151 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -104.583089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.583089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.583089 (E_RNA) where: Base-Base interactions energy: -49.421 where: short stacking energy: -49.421 Base-Backbone interact. energy: -0.016 local terms energy: -55.145839 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -10.050 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: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -102.962297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.962297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.962297 (E_RNA) where: Base-Base interactions energy: -45.894 where: short stacking energy: -45.081 Base-Backbone interact. energy: 0.146 local terms energy: -57.214888 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -98.632233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.632233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.632233 (E_RNA) where: Base-Base interactions energy: -41.028 where: short stacking energy: -38.295 Base-Backbone interact. energy: -0.097 local terms energy: -57.507340 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -8.527 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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -77.373792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.373792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.373792 (E_RNA) where: Base-Base interactions energy: -26.898 where: short stacking energy: -26.878 Base-Backbone interact. energy: -1.003 local terms energy: -49.472674 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -6.513 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -86.651761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.651761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.651761 (E_RNA) where: Base-Base interactions energy: -37.320 where: short stacking energy: -36.237 Base-Backbone interact. energy: -0.097 local terms energy: -49.234808 where: bonds (distance) C4'-P energy: -7.859 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -6.874 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: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -79.529776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.529776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.529776 (E_RNA) where: Base-Base interactions energy: -32.779 where: short stacking energy: -32.779 Base-Backbone interact. energy: -0.082 local terms energy: -46.668690 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -2.757 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: 68 Temperature: 1.350000 Total energy: -66.214004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.214004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.214004 (E_RNA) where: Base-Base interactions energy: -24.206 where: short stacking energy: -23.749 Base-Backbone interact. energy: -0.128 local terms energy: -41.880349 where: bonds (distance) C4'-P energy: -9.512 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -130.250335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.250335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.250335 (E_RNA) where: Base-Base interactions energy: -59.664 where: short stacking energy: -59.664 Base-Backbone interact. energy: -0.000 local terms energy: -70.586181 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -118.606333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.606333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.606333 (E_RNA) where: Base-Base interactions energy: -51.675 where: short stacking energy: -51.675 Base-Backbone interact. energy: -0.001 local terms energy: -66.929858 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -11.845 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -109.071610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.071610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.071610 (E_RNA) where: Base-Base interactions energy: -48.818 where: short stacking energy: -48.818 Base-Backbone interact. energy: -0.004 local terms energy: -60.248947 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -11.846 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: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -97.353304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.353304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.353304 (E_RNA) where: Base-Base interactions energy: -42.748 where: short stacking energy: -33.825 Base-Backbone interact. energy: -0.502 local terms energy: -54.103312 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -85.355348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.355348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.355348 (E_RNA) where: Base-Base interactions energy: -32.505 where: short stacking energy: -32.505 Base-Backbone interact. energy: 0.577 local terms energy: -53.428228 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -1.542 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -84.440376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.440376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.440376 (E_RNA) where: Base-Base interactions energy: -26.802 where: short stacking energy: -26.802 Base-Backbone interact. energy: -0.138 local terms energy: -57.500506 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -98.409579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.409579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.409579 (E_RNA) where: Base-Base interactions energy: -47.390 where: short stacking energy: -43.713 Base-Backbone interact. energy: -0.308 local terms energy: -50.710731 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -7.154 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: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -82.724766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.724766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.724766 (E_RNA) where: Base-Base interactions energy: -36.059 where: short stacking energy: -34.687 Base-Backbone interact. energy: -0.003 local terms energy: -46.662703 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -4.006 tors. eta vs tors. theta energy: -6.303 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: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -79.940303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.940303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.940303 (E_RNA) where: Base-Base interactions energy: -34.015 where: short stacking energy: -30.592 Base-Backbone interact. energy: -0.705 local terms energy: -45.220502 where: bonds (distance) C4'-P energy: -8.135 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -3.762 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -70.950639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.950639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.950639 (E_RNA) where: Base-Base interactions energy: -23.380 where: short stacking energy: -21.975 Base-Backbone interact. energy: -0.650 local terms energy: -46.921364 where: bonds (distance) C4'-P energy: -6.657 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -124.899434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.899434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.899434 (E_RNA) where: Base-Base interactions energy: -61.892 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.095 local terms energy: -62.913232 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -121.281356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.281356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.281356 (E_RNA) where: Base-Base interactions energy: -58.331 where: short stacking energy: -58.331 Base-Backbone interact. energy: -0.000 local terms energy: -62.949677 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -16.312 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: 70 Temperature: 1.000000 Total energy: -117.698365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.698365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.698365 (E_RNA) where: Base-Base interactions energy: -58.431 where: short stacking energy: -58.431 Base-Backbone interact. energy: -0.023 local terms energy: -59.243774 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -108.013788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.013788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.013788 (E_RNA) where: Base-Base interactions energy: -46.785 where: short stacking energy: -46.785 Base-Backbone interact. energy: -0.032 local terms energy: -61.196298 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -93.400360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.400360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.400360 (E_RNA) where: Base-Base interactions energy: -36.816 where: short stacking energy: -36.816 Base-Backbone interact. energy: -0.079 local terms energy: -56.506273 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -7.525 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -95.471214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.471214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.471214 (E_RNA) where: Base-Base interactions energy: -38.241 where: short stacking energy: -36.610 Base-Backbone interact. energy: -0.013 local terms energy: -57.216855 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -11.344 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -82.688947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.688947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.688947 (E_RNA) where: Base-Base interactions energy: -33.085 where: short stacking energy: -33.085 Base-Backbone interact. energy: -0.073 local terms energy: -49.530912 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -7.797 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -79.917048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.917048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.917048 (E_RNA) where: Base-Base interactions energy: -32.209 where: short stacking energy: -27.365 Base-Backbone interact. energy: -0.135 local terms energy: -47.573299 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: 1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -79.509093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.509093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.509093 (E_RNA) where: Base-Base interactions energy: -32.487 where: short stacking energy: -32.487 Base-Backbone interact. energy: -0.063 local terms energy: -46.958688 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -75.523626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.523626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.523626 (E_RNA) where: Base-Base interactions energy: -27.127 where: short stacking energy: -27.127 Base-Backbone interact. energy: -0.116 local terms energy: -48.280848 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -140.906272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.906272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.906272 (E_RNA) where: Base-Base interactions energy: -70.209 where: short stacking energy: -70.209 Base-Backbone interact. energy: -0.000 local terms energy: -70.697062 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -20.027 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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -109.490485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.490485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.490485 (E_RNA) where: Base-Base interactions energy: -47.488 where: short stacking energy: -42.466 Base-Backbone interact. energy: -0.006 local terms energy: -61.996543 where: bonds (distance) C4'-P energy: -9.746 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -108.478915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.478915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.478915 (E_RNA) where: Base-Base interactions energy: -42.793 where: short stacking energy: -42.793 Base-Backbone interact. energy: -0.352 local terms energy: -65.333665 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -89.016259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.016259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.016259 (E_RNA) where: Base-Base interactions energy: -30.680 where: short stacking energy: -30.138 Base-Backbone interact. energy: -0.239 local terms energy: -58.097418 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -3.879 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -95.341012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.341012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.341012 (E_RNA) where: Base-Base interactions energy: -40.532 where: short stacking energy: -38.762 Base-Backbone interact. energy: -0.054 local terms energy: -54.754644 where: bonds (distance) C4'-P energy: -8.783 bonds (distance) P-C4' energy: -10.326 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -92.562099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.562099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.562099 (E_RNA) where: Base-Base interactions energy: -35.437 where: short stacking energy: -35.437 Base-Backbone interact. energy: 1.017 local terms energy: -58.141439 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -101.522931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.522931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.522931 (E_RNA) where: Base-Base interactions energy: -48.364 where: short stacking energy: -48.364 Base-Backbone interact. energy: -0.000 local terms energy: -53.158929 where: bonds (distance) C4'-P energy: -8.967 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -75.962455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.962455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.962455 (E_RNA) where: Base-Base interactions energy: -28.596 where: short stacking energy: -26.519 Base-Backbone interact. energy: -0.127 local terms energy: -47.239840 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -66.658053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.658053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.658053 (E_RNA) where: Base-Base interactions energy: -23.192 where: short stacking energy: -17.220 Base-Backbone interact. energy: -0.369 local terms energy: -43.096751 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -9.684 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -74.674335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.674335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.674335 (E_RNA) where: Base-Base interactions energy: -34.635 where: short stacking energy: -29.472 Base-Backbone interact. energy: -0.163 local terms energy: -39.876340 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -8.767 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -139.410872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.410872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.410872 (E_RNA) where: Base-Base interactions energy: -65.023 where: short stacking energy: -65.023 Base-Backbone interact. energy: -0.705 local terms energy: -73.682903 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -109.132747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.132747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.132747 (E_RNA) where: Base-Base interactions energy: -49.910 where: short stacking energy: -44.700 Base-Backbone interact. energy: -0.654 local terms energy: -58.568940 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -105.458627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.458627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.458627 (E_RNA) where: Base-Base interactions energy: -45.299 where: short stacking energy: -45.299 Base-Backbone interact. energy: -0.006 local terms energy: -60.153803 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -104.048033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.048033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.048033 (E_RNA) where: Base-Base interactions energy: -51.624 where: short stacking energy: -48.016 Base-Backbone interact. energy: -0.045 local terms energy: -52.379537 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -0.598 tors. eta vs tors. theta energy: -9.934 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -91.034905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.034905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.034905 (E_RNA) where: Base-Base interactions energy: -33.570 where: short stacking energy: -32.630 Base-Backbone interact. energy: -0.523 local terms energy: -56.941513 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -9.787 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: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -86.286205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.286205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.286205 (E_RNA) where: Base-Base interactions energy: -36.588 where: short stacking energy: -36.588 Base-Backbone interact. energy: -0.189 local terms energy: -49.509108 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -11.193 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -76.742206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.742206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.742206 (E_RNA) where: Base-Base interactions energy: -27.792 where: short stacking energy: -26.970 Base-Backbone interact. energy: -0.155 local terms energy: -48.795355 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -8.908 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -97.601223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.601223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.601223 (E_RNA) where: Base-Base interactions energy: -40.223 where: short stacking energy: -36.719 Base-Backbone interact. energy: -0.002 local terms energy: -57.375684 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -80.274319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.274319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.274319 (E_RNA) where: Base-Base interactions energy: -27.473 where: short stacking energy: -28.035 Base-Backbone interact. energy: 0.032 local terms energy: -52.833659 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -66.357980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.357980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.357980 (E_RNA) where: Base-Base interactions energy: -22.536 where: short stacking energy: -19.533 Base-Backbone interact. energy: -0.762 local terms energy: -43.060068 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: 1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -128.016301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.016301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.016301 (E_RNA) where: Base-Base interactions energy: -59.413 where: short stacking energy: -59.413 Base-Backbone interact. energy: -0.001 local terms energy: -68.602711 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -14.185 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: 73 Temperature: 0.950000 Total energy: -110.773771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.773771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.773771 (E_RNA) where: Base-Base interactions energy: -50.350 where: short stacking energy: -50.350 Base-Backbone interact. energy: -0.107 local terms energy: -60.316940 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -103.610801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.610801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.610801 (E_RNA) where: Base-Base interactions energy: -45.718 where: short stacking energy: -41.488 Base-Backbone interact. energy: -0.089 local terms energy: -57.804101 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -119.252183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.252183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.252183 (E_RNA) where: Base-Base interactions energy: -59.455 where: short stacking energy: -59.455 Base-Backbone interact. energy: -0.001 local terms energy: -59.796427 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -4.247 tors. eta vs tors. theta energy: -17.300 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: 73 Temperature: 1.100000 Total energy: -105.952382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.952382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.952382 (E_RNA) where: Base-Base interactions energy: -51.095 where: short stacking energy: -46.607 Base-Backbone interact. energy: 0.261 local terms energy: -55.118450 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -9.947 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -8.639 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -92.119662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.119662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.119662 (E_RNA) where: Base-Base interactions energy: -37.794 where: short stacking energy: -37.794 Base-Backbone interact. energy: -0.145 local terms energy: -54.181304 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: -7.384 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: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -86.729887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.729887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.729887 (E_RNA) where: Base-Base interactions energy: -36.602 where: short stacking energy: -36.602 Base-Backbone interact. energy: -0.102 local terms energy: -50.026061 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -9.407 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -74.155342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.155342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.155342 (E_RNA) where: Base-Base interactions energy: -32.411 where: short stacking energy: -23.917 Base-Backbone interact. energy: -0.241 local terms energy: -41.503850 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -9.080 flat angles C4'-P-C4' energy: -8.590 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -1.738 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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -72.875610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.875610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.875610 (E_RNA) where: Base-Base interactions energy: -27.307 where: short stacking energy: -26.589 Base-Backbone interact. energy: -0.173 local terms energy: -45.395416 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -10.856 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -71.029544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.029544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.029544 (E_RNA) where: Base-Base interactions energy: -23.721 where: short stacking energy: -22.692 Base-Backbone interact. energy: -0.154 local terms energy: -47.154584 where: bonds (distance) C4'-P energy: -5.605 bonds (distance) P-C4' energy: -9.830 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -11.827 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: 74 Temperature: 0.900000 Total energy: -118.815190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.815190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.815190 (E_RNA) where: Base-Base interactions energy: -52.772 where: short stacking energy: -52.772 Base-Backbone interact. energy: -0.100 local terms energy: -65.942945 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -97.098537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.098537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.098537 (E_RNA) where: Base-Base interactions energy: -41.336 where: short stacking energy: -28.492 Base-Backbone interact. energy: -0.350 local terms energy: -55.412594 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -120.521262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.521262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.521262 (E_RNA) where: Base-Base interactions energy: -56.887 where: short stacking energy: -54.375 Base-Backbone interact. energy: -0.022 local terms energy: -63.612395 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -14.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -95.921696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.921696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.921696 (E_RNA) where: Base-Base interactions energy: -41.221 where: short stacking energy: -41.221 Base-Backbone interact. energy: -0.032 local terms energy: -54.669164 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -4.386 tors. eta vs tors. theta energy: -5.870 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: 74 Temperature: 1.100000 Total energy: -101.342660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.342660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.342660 (E_RNA) where: Base-Base interactions energy: -41.125 where: short stacking energy: -41.125 Base-Backbone interact. energy: -0.085 local terms energy: -60.133245 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -10.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -85.308335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.308335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.308335 (E_RNA) where: Base-Base interactions energy: -32.317 where: short stacking energy: -32.317 Base-Backbone interact. energy: -0.467 local terms energy: -52.524376 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -9.924 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -82.486584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.486584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.486584 (E_RNA) where: Base-Base interactions energy: -32.351 where: short stacking energy: -32.351 Base-Backbone interact. energy: 1.191 local terms energy: -51.326710 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -3.485 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: 74 Temperature: 1.250000 Total energy: -78.243560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.243560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.243560 (E_RNA) where: Base-Base interactions energy: -26.658 where: short stacking energy: -26.658 Base-Backbone interact. energy: -0.178 local terms energy: -51.407478 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -10.075 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -71.560219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.560219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.560219 (E_RNA) where: Base-Base interactions energy: -24.384 where: short stacking energy: -23.206 Base-Backbone interact. energy: -0.401 local terms energy: -46.775441 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -5.404 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: 74 Temperature: 1.350000 Total energy: -69.996668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.996668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.996668 (E_RNA) where: Base-Base interactions energy: -25.320 where: short stacking energy: -19.125 Base-Backbone interact. energy: -0.230 local terms energy: -44.447187 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -4.389 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: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -112.960961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.960961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.960961 (E_RNA) where: Base-Base interactions energy: -54.684 where: short stacking energy: -54.684 Base-Backbone interact. energy: 1.258 local terms energy: -59.535693 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -114.856420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.856420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.856420 (E_RNA) where: Base-Base interactions energy: -51.469 where: short stacking energy: -51.458 Base-Backbone interact. energy: -0.099 local terms energy: -63.288827 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -107.110207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.110207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.110207 (E_RNA) where: Base-Base interactions energy: -50.540 where: short stacking energy: -50.540 Base-Backbone interact. energy: -0.105 local terms energy: -56.464703 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -9.510 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -109.842224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.842224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.842224 (E_RNA) where: Base-Base interactions energy: -53.658 where: short stacking energy: -53.658 Base-Backbone interact. energy: -0.191 local terms energy: -55.993037 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -11.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -98.985657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.985657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.985657 (E_RNA) where: Base-Base interactions energy: -41.845 where: short stacking energy: -41.845 Base-Backbone interact. energy: -0.014 local terms energy: -57.127108 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -7.861 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: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -90.874874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.874874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.874874 (E_RNA) where: Base-Base interactions energy: -37.477 where: short stacking energy: -36.285 Base-Backbone interact. energy: -0.249 local terms energy: -53.149065 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -94.547542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.547542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.547542 (E_RNA) where: Base-Base interactions energy: -41.016 where: short stacking energy: -41.016 Base-Backbone interact. energy: -0.087 local terms energy: -53.443927 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -85.764738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.764738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.764738 (E_RNA) where: Base-Base interactions energy: -38.466 where: short stacking energy: -38.466 Base-Backbone interact. energy: -0.050 local terms energy: -47.248771 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -9.221 flat angles C4'-P-C4' energy: -9.263 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -82.795551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.795551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.795551 (E_RNA) where: Base-Base interactions energy: -26.958 where: short stacking energy: -26.958 Base-Backbone interact. energy: -0.064 local terms energy: -55.774139 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -81.922956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.922956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.922956 (E_RNA) where: Base-Base interactions energy: -30.798 where: short stacking energy: -28.356 Base-Backbone interact. energy: -0.009 local terms energy: -51.116172 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -126.503206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.503206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.503206 (E_RNA) where: Base-Base interactions energy: -60.752 where: short stacking energy: -55.112 Base-Backbone interact. energy: -0.309 local terms energy: -65.442212 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -13.873 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: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -111.571860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.571860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.571860 (E_RNA) where: Base-Base interactions energy: -49.932 where: short stacking energy: -48.758 Base-Backbone interact. energy: -0.011 local terms energy: -61.628857 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -105.795138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.795138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.795138 (E_RNA) where: Base-Base interactions energy: -42.034 where: short stacking energy: -42.034 Base-Backbone interact. energy: -0.097 local terms energy: -63.664062 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -9.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -102.123254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.123254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.123254 (E_RNA) where: Base-Base interactions energy: -43.043 where: short stacking energy: -37.357 Base-Backbone interact. energy: -0.028 local terms energy: -59.051334 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -11.092 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: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -118.685733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.685733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.685733 (E_RNA) where: Base-Base interactions energy: -55.970 where: short stacking energy: -55.970 Base-Backbone interact. energy: -0.003 local terms energy: -62.712923 where: bonds (distance) C4'-P energy: -9.128 bonds (distance) P-C4' energy: -11.313 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -87.274696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.274696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.274696 (E_RNA) where: Base-Base interactions energy: -39.933 where: short stacking energy: -39.024 Base-Backbone interact. energy: -0.138 local terms energy: -47.203866 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -3.375 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: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -91.132674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.132674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.132674 (E_RNA) where: Base-Base interactions energy: -34.697 where: short stacking energy: -30.706 Base-Backbone interact. energy: -0.321 local terms energy: -56.114466 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -4.644 tors. eta vs tors. theta energy: -8.135 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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -76.477616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.477616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.477616 (E_RNA) where: Base-Base interactions energy: -22.249 where: short stacking energy: -22.549 Base-Backbone interact. energy: -0.048 local terms energy: -54.180675 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -85.050359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.050359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.050359 (E_RNA) where: Base-Base interactions energy: -42.747 where: short stacking energy: -42.747 Base-Backbone interact. energy: -1.016 local terms energy: -41.287141 where: bonds (distance) C4'-P energy: -9.286 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -9.735 flat angles P-C4'-P energy: -2.613 tors. eta vs tors. theta energy: -6.825 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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -72.669824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.669824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.669824 (E_RNA) where: Base-Base interactions energy: -24.906 where: short stacking energy: -24.484 Base-Backbone interact. energy: 0.382 local terms energy: -48.146598 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -10.736 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -6.022 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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -127.325530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.325530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.325530 (E_RNA) where: Base-Base interactions energy: -58.460 where: short stacking energy: -55.944 Base-Backbone interact. energy: -0.001 local terms energy: -68.864331 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -115.527164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.527164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.527164 (E_RNA) where: Base-Base interactions energy: -54.063 where: short stacking energy: -51.733 Base-Backbone interact. energy: -0.003 local terms energy: -61.461525 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -110.329015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.329015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.329015 (E_RNA) where: Base-Base interactions energy: -47.647 where: short stacking energy: -48.247 Base-Backbone interact. energy: -0.002 local terms energy: -62.679552 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -12.072 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: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -110.639654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.639654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.639654 (E_RNA) where: Base-Base interactions energy: -53.835 where: short stacking energy: -53.835 Base-Backbone interact. energy: -0.096 local terms energy: -56.708572 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -99.409865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.409865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.409865 (E_RNA) where: Base-Base interactions energy: -45.151 where: short stacking energy: -45.151 Base-Backbone interact. energy: -0.156 local terms energy: -54.102877 where: bonds (distance) C4'-P energy: -10.267 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -7.482 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -85.710948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.710948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.710948 (E_RNA) where: Base-Base interactions energy: -35.480 where: short stacking energy: -33.107 Base-Backbone interact. energy: -0.258 local terms energy: -49.973176 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -3.967 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -84.256310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.256310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.256310 (E_RNA) where: Base-Base interactions energy: -27.623 where: short stacking energy: -24.452 Base-Backbone interact. energy: 0.126 local terms energy: -56.759323 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -10.825 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -73.987042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.987042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.987042 (E_RNA) where: Base-Base interactions energy: -28.705 where: short stacking energy: -27.667 Base-Backbone interact. energy: -0.197 local terms energy: -45.085316 where: bonds (distance) C4'-P energy: -4.431 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -71.120457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.120457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.120457 (E_RNA) where: Base-Base interactions energy: -26.108 where: short stacking energy: -24.904 Base-Backbone interact. energy: 0.824 local terms energy: -45.835945 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -70.975531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.975531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.975531 (E_RNA) where: Base-Base interactions energy: -26.643 where: short stacking energy: -25.675 Base-Backbone interact. energy: -0.764 local terms energy: -43.568742 where: bonds (distance) C4'-P energy: -4.804 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -134.005125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.005125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.005125 (E_RNA) where: Base-Base interactions energy: -65.244 where: short stacking energy: -65.244 Base-Backbone interact. energy: -0.011 local terms energy: -68.750366 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -117.278475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.278475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.278475 (E_RNA) where: Base-Base interactions energy: -46.757 where: short stacking energy: -46.757 Base-Backbone interact. energy: -0.000 local terms energy: -70.521478 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -122.809977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.809977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.809977 (E_RNA) where: Base-Base interactions energy: -55.034 where: short stacking energy: -55.034 Base-Backbone interact. energy: -0.012 local terms energy: -67.763813 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -90.298757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.298757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.298757 (E_RNA) where: Base-Base interactions energy: -35.088 where: short stacking energy: -32.716 Base-Backbone interact. energy: -0.058 local terms energy: -55.152991 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -8.932 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -98.849899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.849899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.849899 (E_RNA) where: Base-Base interactions energy: -37.712 where: short stacking energy: -37.712 Base-Backbone interact. energy: -0.073 local terms energy: -61.065367 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -9.907 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -82.883539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.883539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.883539 (E_RNA) where: Base-Base interactions energy: -26.547 where: short stacking energy: -26.547 Base-Backbone interact. energy: -0.001 local terms energy: -56.335048 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -3.323 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: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -78.365546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.365546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.365546 (E_RNA) where: Base-Base interactions energy: -26.951 where: short stacking energy: -26.951 Base-Backbone interact. energy: -0.369 local terms energy: -51.045378 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -78.689443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.689443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.689443 (E_RNA) where: Base-Base interactions energy: -30.575 where: short stacking energy: -30.575 Base-Backbone interact. energy: -0.029 local terms energy: -48.085664 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -3.028 tors. eta vs tors. theta energy: -5.459 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: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -65.169801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.169801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.169801 (E_RNA) where: Base-Base interactions energy: -20.797 where: short stacking energy: -19.785 Base-Backbone interact. energy: -0.665 local terms energy: -43.707528 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -9.670 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -74.095961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.095961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.095961 (E_RNA) where: Base-Base interactions energy: -26.487 where: short stacking energy: -23.907 Base-Backbone interact. energy: -0.088 local terms energy: -47.521179 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -3.981 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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -122.583801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.583801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.583801 (E_RNA) where: Base-Base interactions energy: -59.008 where: short stacking energy: -59.008 Base-Backbone interact. energy: -0.000 local terms energy: -63.575925 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -110.360201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.360201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.360201 (E_RNA) where: Base-Base interactions energy: -46.952 where: short stacking energy: -46.952 Base-Backbone interact. energy: -0.137 local terms energy: -63.271163 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -12.931 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -113.424034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.424034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.424034 (E_RNA) where: Base-Base interactions energy: -52.803 where: short stacking energy: -46.937 Base-Backbone interact. energy: -0.056 local terms energy: -60.565200 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -10.830 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: 79 Temperature: 1.050000 Total energy: -104.211625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.211625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.211625 (E_RNA) where: Base-Base interactions energy: -50.774 where: short stacking energy: -50.774 Base-Backbone interact. energy: -0.006 local terms energy: -53.430966 where: bonds (distance) C4'-P energy: -7.297 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -10.725 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: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -94.576049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.576049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.576049 (E_RNA) where: Base-Base interactions energy: -38.161 where: short stacking energy: -35.367 Base-Backbone interact. energy: 0.744 local terms energy: -57.158819 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -5.560 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: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -81.426064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.426064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.426064 (E_RNA) where: Base-Base interactions energy: -31.338 where: short stacking energy: -26.396 Base-Backbone interact. energy: -0.110 local terms energy: -49.978019 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -87.957679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.957679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.957679 (E_RNA) where: Base-Base interactions energy: -36.943 where: short stacking energy: -34.959 Base-Backbone interact. energy: 0.263 local terms energy: -51.277899 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -73.234702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.234702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.234702 (E_RNA) where: Base-Base interactions energy: -25.215 where: short stacking energy: -25.215 Base-Backbone interact. energy: 0.133 local terms energy: -48.152941 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -77.870909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.870909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.870909 (E_RNA) where: Base-Base interactions energy: -24.678 where: short stacking energy: -24.678 Base-Backbone interact. energy: -0.405 local terms energy: -52.788319 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -11.429 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -68.230561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.230561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.230561 (E_RNA) where: Base-Base interactions energy: -26.079 where: short stacking energy: -26.079 Base-Backbone interact. energy: -0.013 local terms energy: -42.138292 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -8.255 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -0.111 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: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -120.413496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.413496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.413496 (E_RNA) where: Base-Base interactions energy: -53.883 where: short stacking energy: -53.233 Base-Backbone interact. energy: -0.000 local terms energy: -66.530176 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -11.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -103.441624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.441624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.441624 (E_RNA) where: Base-Base interactions energy: -45.136 where: short stacking energy: -42.295 Base-Backbone interact. energy: -0.293 local terms energy: -58.012448 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -105.931955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.931955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.931955 (E_RNA) where: Base-Base interactions energy: -42.481 where: short stacking energy: -42.481 Base-Backbone interact. energy: -0.147 local terms energy: -63.303983 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -9.253 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -105.735258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.735258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.735258 (E_RNA) where: Base-Base interactions energy: -43.540 where: short stacking energy: -40.528 Base-Backbone interact. energy: -0.042 local terms energy: -62.153577 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -12.515 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: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -93.637330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.637330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.637330 (E_RNA) where: Base-Base interactions energy: -37.811 where: short stacking energy: -32.557 Base-Backbone interact. energy: -0.164 local terms energy: -55.662203 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -92.323720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.323720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.323720 (E_RNA) where: Base-Base interactions energy: -44.056 where: short stacking energy: -40.725 Base-Backbone interact. energy: 0.124 local terms energy: -48.391510 where: bonds (distance) C4'-P energy: -10.308 bonds (distance) P-C4' energy: -7.807 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -7.233 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: 80 Temperature: 1.200000 Total energy: -82.812674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.812674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.812674 (E_RNA) where: Base-Base interactions energy: -33.152 where: short stacking energy: -29.907 Base-Backbone interact. energy: -0.461 local terms energy: -49.199206 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -74.529438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.529438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.529438 (E_RNA) where: Base-Base interactions energy: -25.989 where: short stacking energy: -25.184 Base-Backbone interact. energy: -0.477 local terms energy: -48.063882 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -10.932 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -75.965409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.965409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.965409 (E_RNA) where: Base-Base interactions energy: -31.557 where: short stacking energy: -31.557 Base-Backbone interact. energy: -0.201 local terms energy: -44.207597 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -9.374 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -0.130 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: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -76.934096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.934096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.934096 (E_RNA) where: Base-Base interactions energy: -28.016 where: short stacking energy: -28.163 Base-Backbone interact. energy: -0.303 local terms energy: -48.615538 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -123.751506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.751506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.751506 (E_RNA) where: Base-Base interactions energy: -56.560 where: short stacking energy: -56.560 Base-Backbone interact. energy: -0.005 local terms energy: -67.187124 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -125.160228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.160228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.160228 (E_RNA) where: Base-Base interactions energy: -60.171 where: short stacking energy: -60.171 Base-Backbone interact. energy: -0.000 local terms energy: -64.988669 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -16.467 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -104.809565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.809565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.809565 (E_RNA) where: Base-Base interactions energy: -48.550 where: short stacking energy: -41.817 Base-Backbone interact. energy: -0.111 local terms energy: -56.148961 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -100.306179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.306179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.306179 (E_RNA) where: Base-Base interactions energy: -42.055 where: short stacking energy: -39.089 Base-Backbone interact. energy: -0.111 local terms energy: -58.140019 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -10.185 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: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -90.457495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.457495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.457495 (E_RNA) where: Base-Base interactions energy: -32.874 where: short stacking energy: -32.874 Base-Backbone interact. energy: -0.101 local terms energy: -57.482322 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -7.956 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -84.013685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.013685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.013685 (E_RNA) where: Base-Base interactions energy: -33.621 where: short stacking energy: -33.621 Base-Backbone interact. energy: -0.102 local terms energy: -50.290711 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -10.429 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -82.622553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.622553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.622553 (E_RNA) where: Base-Base interactions energy: -29.861 where: short stacking energy: -29.861 Base-Backbone interact. energy: -0.124 local terms energy: -52.637723 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -72.431649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.431649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.431649 (E_RNA) where: Base-Base interactions energy: -32.292 where: short stacking energy: -31.156 Base-Backbone interact. energy: 2.450 local terms energy: -42.589296 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -8.863 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -72.164178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.164178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.164178 (E_RNA) where: Base-Base interactions energy: -27.126 where: short stacking energy: -25.546 Base-Backbone interact. energy: -0.017 local terms energy: -45.020854 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -75.705460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.705460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.705460 (E_RNA) where: Base-Base interactions energy: -35.717 where: short stacking energy: -32.381 Base-Backbone interact. energy: -0.066 local terms energy: -39.923181 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -10.664 flat angles P-C4'-P energy: -2.735 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -138.932272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.932272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.932272 (E_RNA) where: Base-Base interactions energy: -69.276 where: short stacking energy: -69.276 Base-Backbone interact. energy: -0.000 local terms energy: -69.656115 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -110.320598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.320598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.320598 (E_RNA) where: Base-Base interactions energy: -48.870 where: short stacking energy: -48.870 Base-Backbone interact. energy: -0.286 local terms energy: -61.163913 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -8.783 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: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -105.027695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.027695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.027695 (E_RNA) where: Base-Base interactions energy: -46.279 where: short stacking energy: -44.208 Base-Backbone interact. energy: -0.039 local terms energy: -58.709838 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -11.375 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: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -101.751997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.751997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.751997 (E_RNA) where: Base-Base interactions energy: -42.784 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.104 local terms energy: -58.864083 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -8.476 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: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -103.251100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.251100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.251100 (E_RNA) where: Base-Base interactions energy: -47.861 where: short stacking energy: -45.896 Base-Backbone interact. energy: -0.259 local terms energy: -55.130933 where: bonds (distance) C4'-P energy: -8.605 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -6.429 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: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -95.841745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.841745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.841745 (E_RNA) where: Base-Base interactions energy: -37.295 where: short stacking energy: -36.128 Base-Backbone interact. energy: -0.003 local terms energy: -58.544460 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -85.311281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.311281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.311281 (E_RNA) where: Base-Base interactions energy: -30.988 where: short stacking energy: -30.203 Base-Backbone interact. energy: -0.065 local terms energy: -54.258778 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -87.761918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.761918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.761918 (E_RNA) where: Base-Base interactions energy: -39.464 where: short stacking energy: -39.464 Base-Backbone interact. energy: -0.050 local terms energy: -48.247962 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -7.420 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -8.556 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: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -79.728015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.728015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.728015 (E_RNA) where: Base-Base interactions energy: -31.158 where: short stacking energy: -29.807 Base-Backbone interact. energy: 0.258 local terms energy: -48.827954 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -7.885 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: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -72.860943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.860943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.860943 (E_RNA) where: Base-Base interactions energy: -22.431 where: short stacking energy: -21.564 Base-Backbone interact. energy: -0.052 local terms energy: -50.378037 where: bonds (distance) C4'-P energy: -9.071 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -6.439 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -139.421197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.421197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.421197 (E_RNA) where: Base-Base interactions energy: -66.491 where: short stacking energy: -66.048 Base-Backbone interact. energy: -0.909 local terms energy: -72.020626 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -18.491 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: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -119.626058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.626058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.626058 (E_RNA) where: Base-Base interactions energy: -53.382 where: short stacking energy: -51.081 Base-Backbone interact. energy: -0.011 local terms energy: -66.233839 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -8.504 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: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -120.513146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.513146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.513146 (E_RNA) where: Base-Base interactions energy: -55.277 where: short stacking energy: -55.277 Base-Backbone interact. energy: -0.000 local terms energy: -65.236387 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -106.016946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.016946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.016946 (E_RNA) where: Base-Base interactions energy: -45.360 where: short stacking energy: -45.360 Base-Backbone interact. energy: -0.017 local terms energy: -60.640327 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -117.013153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.013153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.013153 (E_RNA) where: Base-Base interactions energy: -58.263 where: short stacking energy: -58.263 Base-Backbone interact. energy: -0.203 local terms energy: -58.547246 where: bonds (distance) C4'-P energy: -10.201 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -94.360782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.360782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.360782 (E_RNA) where: Base-Base interactions energy: -43.421 where: short stacking energy: -43.421 Base-Backbone interact. energy: -0.001 local terms energy: -50.939258 where: bonds (distance) C4'-P energy: -8.236 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -11.445 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: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -95.511531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.511531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.511531 (E_RNA) where: Base-Base interactions energy: -39.103 where: short stacking energy: -39.103 Base-Backbone interact. energy: -0.152 local terms energy: -56.256425 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -74.540414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.540414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.540414 (E_RNA) where: Base-Base interactions energy: -28.977 where: short stacking energy: -28.977 Base-Backbone interact. energy: 0.780 local terms energy: -46.343626 where: bonds (distance) C4'-P energy: -9.774 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -84.319936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.319936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.319936 (E_RNA) where: Base-Base interactions energy: -28.547 where: short stacking energy: -28.547 Base-Backbone interact. energy: -0.084 local terms energy: -55.688724 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -10.610 flat angles C4'-P-C4' energy: -11.021 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -70.125047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.125047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.125047 (E_RNA) where: Base-Base interactions energy: -30.586 where: short stacking energy: -26.819 Base-Backbone interact. energy: 0.287 local terms energy: -39.825356 where: bonds (distance) C4'-P energy: -5.342 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -8.855 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -137.539735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.539735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.539735 (E_RNA) where: Base-Base interactions energy: -67.955 where: short stacking energy: -67.279 Base-Backbone interact. energy: -0.014 local terms energy: -69.570368 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -17.890 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: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -108.893570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.893570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.893570 (E_RNA) where: Base-Base interactions energy: -49.462 where: short stacking energy: -49.462 Base-Backbone interact. energy: -0.036 local terms energy: -59.394871 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -94.046365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.046365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.046365 (E_RNA) where: Base-Base interactions energy: -41.390 where: short stacking energy: -40.925 Base-Backbone interact. energy: -0.107 local terms energy: -52.549631 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -4.850 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -114.767532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.767532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.767532 (E_RNA) where: Base-Base interactions energy: -46.144 where: short stacking energy: -46.144 Base-Backbone interact. energy: -0.003 local terms energy: -68.620614 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -99.450689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.450689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.450689 (E_RNA) where: Base-Base interactions energy: -38.736 where: short stacking energy: -34.667 Base-Backbone interact. energy: -0.001 local terms energy: -60.713316 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -88.573258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.573258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.573258 (E_RNA) where: Base-Base interactions energy: -29.721 where: short stacking energy: -30.221 Base-Backbone interact. energy: -0.076 local terms energy: -58.777110 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -9.100 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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -87.865053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.865053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.865053 (E_RNA) where: Base-Base interactions energy: -40.865 where: short stacking energy: -40.865 Base-Backbone interact. energy: -0.089 local terms energy: -46.910931 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -9.532 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -103.501704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.501704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.501704 (E_RNA) where: Base-Base interactions energy: -50.991 where: short stacking energy: -36.086 Base-Backbone interact. energy: -0.058 local terms energy: -52.453091 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -82.855083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.855083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.855083 (E_RNA) where: Base-Base interactions energy: -33.371 where: short stacking energy: -33.371 Base-Backbone interact. energy: -0.303 local terms energy: -49.181800 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -66.267371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.267371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.267371 (E_RNA) where: Base-Base interactions energy: -22.761 where: short stacking energy: -22.677 Base-Backbone interact. energy: -0.127 local terms energy: -43.380067 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -4.490 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -122.419173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.419173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.419173 (E_RNA) where: Base-Base interactions energy: -55.374 where: short stacking energy: -55.374 Base-Backbone interact. energy: -0.010 local terms energy: -67.034799 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -108.296320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.296320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.296320 (E_RNA) where: Base-Base interactions energy: -49.714 where: short stacking energy: -49.714 Base-Backbone interact. energy: -0.038 local terms energy: -58.544757 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -118.971169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.971169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.971169 (E_RNA) where: Base-Base interactions energy: -55.116 where: short stacking energy: -55.116 Base-Backbone interact. energy: -0.000 local terms energy: -63.854567 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -13.353 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: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -101.414565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.414565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.414565 (E_RNA) where: Base-Base interactions energy: -42.761 where: short stacking energy: -42.761 Base-Backbone interact. energy: -0.016 local terms energy: -58.637614 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -11.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -91.847277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.847277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.847277 (E_RNA) where: Base-Base interactions energy: -35.688 where: short stacking energy: -35.134 Base-Backbone interact. energy: -0.148 local terms energy: -56.011160 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -94.630149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.630149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.630149 (E_RNA) where: Base-Base interactions energy: -40.855 where: short stacking energy: -34.795 Base-Backbone interact. energy: -0.786 local terms energy: -52.988903 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -81.647582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.647582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.647582 (E_RNA) where: Base-Base interactions energy: -27.942 where: short stacking energy: -27.942 Base-Backbone interact. energy: -0.400 local terms energy: -53.305835 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -91.821234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.821234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.821234 (E_RNA) where: Base-Base interactions energy: -41.426 where: short stacking energy: -41.426 Base-Backbone interact. energy: -0.142 local terms energy: -50.253461 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -8.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -78.676724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.676724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.676724 (E_RNA) where: Base-Base interactions energy: -29.999 where: short stacking energy: -29.999 Base-Backbone interact. energy: -0.237 local terms energy: -48.440818 where: bonds (distance) C4'-P energy: -7.279 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -75.109897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.109897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.109897 (E_RNA) where: Base-Base interactions energy: -30.726 where: short stacking energy: -24.854 Base-Backbone interact. energy: -0.199 local terms energy: -44.185231 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -2.607 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: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -130.806682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.806682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.806682 (E_RNA) where: Base-Base interactions energy: -62.412 where: short stacking energy: -58.308 Base-Backbone interact. energy: -0.098 local terms energy: -68.296018 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -15.685 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: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -117.851322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.851322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.851322 (E_RNA) where: Base-Base interactions energy: -50.858 where: short stacking energy: -49.778 Base-Backbone interact. energy: -0.201 local terms energy: -66.791799 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -98.096015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.096015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.096015 (E_RNA) where: Base-Base interactions energy: -42.609 where: short stacking energy: -40.533 Base-Backbone interact. energy: -0.178 local terms energy: -55.308982 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -97.116304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.116304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.116304 (E_RNA) where: Base-Base interactions energy: -42.469 where: short stacking energy: -42.469 Base-Backbone interact. energy: -0.162 local terms energy: -54.485488 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -97.007005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.007005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.007005 (E_RNA) where: Base-Base interactions energy: -35.041 where: short stacking energy: -33.469 Base-Backbone interact. energy: -0.104 local terms energy: -61.862151 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -7.051 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: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -111.743288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.743288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.743288 (E_RNA) where: Base-Base interactions energy: -48.461 where: short stacking energy: -48.461 Base-Backbone interact. energy: -0.032 local terms energy: -63.250067 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -12.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -98.951738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.951738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.951738 (E_RNA) where: Base-Base interactions energy: -45.370 where: short stacking energy: -45.370 Base-Backbone interact. energy: -0.002 local terms energy: -53.579955 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -3.388 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -84.101091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.101091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.101091 (E_RNA) where: Base-Base interactions energy: -27.729 where: short stacking energy: -26.883 Base-Backbone interact. energy: -0.015 local terms energy: -56.357004 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -7.416 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -66.557024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.557024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.557024 (E_RNA) where: Base-Base interactions energy: -20.666 where: short stacking energy: -17.162 Base-Backbone interact. energy: -0.031 local terms energy: -45.859639 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -10.869 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: 0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -76.941256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.941256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.941256 (E_RNA) where: Base-Base interactions energy: -34.578 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.141 local terms energy: -42.221606 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -117.616479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.616479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.616479 (E_RNA) where: Base-Base interactions energy: -55.516 where: short stacking energy: -54.097 Base-Backbone interact. energy: -0.125 local terms energy: -61.975805 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -11.924 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -111.445583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.445583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.445583 (E_RNA) where: Base-Base interactions energy: -53.941 where: short stacking energy: -51.194 Base-Backbone interact. energy: -0.769 local terms energy: -56.735516 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -114.464612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.464612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.464612 (E_RNA) where: Base-Base interactions energy: -53.987 where: short stacking energy: -53.987 Base-Backbone interact. energy: -0.052 local terms energy: -60.425314 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -9.736 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -99.867448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.867448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.867448 (E_RNA) where: Base-Base interactions energy: -42.912 where: short stacking energy: -42.912 Base-Backbone interact. energy: -0.821 local terms energy: -56.134122 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -100.626794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.626794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.626794 (E_RNA) where: Base-Base interactions energy: -45.109 where: short stacking energy: -44.524 Base-Backbone interact. energy: -0.001 local terms energy: -55.516522 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -101.084055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.084055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.084055 (E_RNA) where: Base-Base interactions energy: -42.586 where: short stacking energy: -38.445 Base-Backbone interact. energy: -0.018 local terms energy: -58.480021 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -8.294 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: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -90.056709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.056709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.056709 (E_RNA) where: Base-Base interactions energy: -41.160 where: short stacking energy: -40.331 Base-Backbone interact. energy: -0.003 local terms energy: -48.893545 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -4.957 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -77.289717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.289717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.289717 (E_RNA) where: Base-Base interactions energy: -29.575 where: short stacking energy: -24.716 Base-Backbone interact. energy: -0.148 local terms energy: -47.566143 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -77.468782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.468782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.468782 (E_RNA) where: Base-Base interactions energy: -29.658 where: short stacking energy: -28.233 Base-Backbone interact. energy: -0.118 local terms energy: -47.692772 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -74.744961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.744961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.744961 (E_RNA) where: Base-Base interactions energy: -28.372 where: short stacking energy: -26.176 Base-Backbone interact. energy: -0.207 local terms energy: -46.165694 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -8.769 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: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -125.019441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.019441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.019441 (E_RNA) where: Base-Base interactions energy: -58.236 where: short stacking energy: -54.379 Base-Backbone interact. energy: -0.031 local terms energy: -66.752453 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -121.578035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.578035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.578035 (E_RNA) where: Base-Base interactions energy: -61.612 where: short stacking energy: -61.612 Base-Backbone interact. energy: -0.386 local terms energy: -59.580180 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -110.052923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.052923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.052923 (E_RNA) where: Base-Base interactions energy: -48.711 where: short stacking energy: -45.103 Base-Backbone interact. energy: -0.037 local terms energy: -61.305257 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -9.215 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -105.109536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.109536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.109536 (E_RNA) where: Base-Base interactions energy: -43.495 where: short stacking energy: -43.495 Base-Backbone interact. energy: -0.103 local terms energy: -61.511546 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -10.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -98.013578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.013578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.013578 (E_RNA) where: Base-Base interactions energy: -43.434 where: short stacking energy: -43.434 Base-Backbone interact. energy: -0.174 local terms energy: -54.406123 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -10.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -94.444352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.444352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.444352 (E_RNA) where: Base-Base interactions energy: -41.520 where: short stacking energy: -41.520 Base-Backbone interact. energy: -0.094 local terms energy: -52.829804 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -9.249 flat angles P-C4'-P energy: -2.562 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -91.134372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.134372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.134372 (E_RNA) where: Base-Base interactions energy: -34.869 where: short stacking energy: -32.475 Base-Backbone interact. energy: -0.046 local terms energy: -56.220072 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -10.825 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -86.840465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.840465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.840465 (E_RNA) where: Base-Base interactions energy: -31.778 where: short stacking energy: -30.759 Base-Backbone interact. energy: -0.110 local terms energy: -54.952263 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -5.869 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -73.680624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.680624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.680624 (E_RNA) where: Base-Base interactions energy: -28.796 where: short stacking energy: -26.946 Base-Backbone interact. energy: -0.105 local terms energy: -44.779676 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -8.838 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: 2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -73.135988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.135988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.135988 (E_RNA) where: Base-Base interactions energy: -26.897 where: short stacking energy: -23.875 Base-Backbone interact. energy: -0.031 local terms energy: -46.207302 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -112.142132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.142132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.142132 (E_RNA) where: Base-Base interactions energy: -55.667 where: short stacking energy: -55.667 Base-Backbone interact. energy: -0.088 local terms energy: -56.387126 where: bonds (distance) C4'-P energy: -6.696 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -121.780553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.780553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.780553 (E_RNA) where: Base-Base interactions energy: -55.709 where: short stacking energy: -55.709 Base-Backbone interact. energy: -0.001 local terms energy: -66.071039 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -120.477091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.477091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.477091 (E_RNA) where: Base-Base interactions energy: -53.214 where: short stacking energy: -53.214 Base-Backbone interact. energy: -0.013 local terms energy: -67.250622 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -94.204487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.204487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.204487 (E_RNA) where: Base-Base interactions energy: -42.794 where: short stacking energy: -41.374 Base-Backbone interact. energy: -0.104 local terms energy: -51.307302 where: bonds (distance) C4'-P energy: -6.711 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -9.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -89.237122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.237122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.237122 (E_RNA) where: Base-Base interactions energy: -37.312 where: short stacking energy: -37.312 Base-Backbone interact. energy: -0.085 local terms energy: -51.839852 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -111.846504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.846504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.846504 (E_RNA) where: Base-Base interactions energy: -54.676 where: short stacking energy: -54.676 Base-Backbone interact. energy: -0.006 local terms energy: -57.164858 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -81.196512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.196512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.196512 (E_RNA) where: Base-Base interactions energy: -28.515 where: short stacking energy: -28.285 Base-Backbone interact. energy: -0.027 local terms energy: -52.654916 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -82.588599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.588599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.588599 (E_RNA) where: Base-Base interactions energy: -32.826 where: short stacking energy: -32.688 Base-Backbone interact. energy: -0.008 local terms energy: -49.754526 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -3.818 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: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -71.417325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.417325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.417325 (E_RNA) where: Base-Base interactions energy: -32.592 where: short stacking energy: -32.592 Base-Backbone interact. energy: -0.257 local terms energy: -38.568132 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -5.522 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: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -75.099547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.099547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.099547 (E_RNA) where: Base-Base interactions energy: -32.235 where: short stacking energy: -32.235 Base-Backbone interact. energy: -0.187 local terms energy: -42.677947 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -8.384 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -131.287400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.287400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.287400 (E_RNA) where: Base-Base interactions energy: -62.514 where: short stacking energy: -62.514 Base-Backbone interact. energy: -0.001 local terms energy: -68.772431 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -115.031426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.031426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.031426 (E_RNA) where: Base-Base interactions energy: -49.823 where: short stacking energy: -49.823 Base-Backbone interact. energy: -0.000 local terms energy: -65.208296 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -15.546 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: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -121.036985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.036985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.036985 (E_RNA) where: Base-Base interactions energy: -59.460 where: short stacking energy: -59.460 Base-Backbone interact. energy: -0.000 local terms energy: -61.576613 where: bonds (distance) C4'-P energy: -10.938 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -14.742 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -100.867222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.867222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.867222 (E_RNA) where: Base-Base interactions energy: -42.585 where: short stacking energy: -42.585 Base-Backbone interact. energy: -0.014 local terms energy: -58.268386 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -9.885 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: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -90.630879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.630879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.630879 (E_RNA) where: Base-Base interactions energy: -38.470 where: short stacking energy: -35.938 Base-Backbone interact. energy: -0.382 local terms energy: -51.779196 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -96.235801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.235801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.235801 (E_RNA) where: Base-Base interactions energy: -42.673 where: short stacking energy: -36.621 Base-Backbone interact. energy: -0.007 local terms energy: -53.556344 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -79.409136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.409136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.409136 (E_RNA) where: Base-Base interactions energy: -38.482 where: short stacking energy: -33.976 Base-Backbone interact. energy: -0.016 local terms energy: -40.911000 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -9.017 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -83.343038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.343038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.343038 (E_RNA) where: Base-Base interactions energy: -30.669 where: short stacking energy: -29.534 Base-Backbone interact. energy: -0.401 local terms energy: -52.273584 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -76.082590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.082590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.082590 (E_RNA) where: Base-Base interactions energy: -28.059 where: short stacking energy: -26.990 Base-Backbone interact. energy: -0.045 local terms energy: -47.979297 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -69.036912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.036912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.036912 (E_RNA) where: Base-Base interactions energy: -28.773 where: short stacking energy: -21.778 Base-Backbone interact. energy: -0.915 local terms energy: -39.349017 where: bonds (distance) C4'-P energy: -5.137 bonds (distance) P-C4' energy: -8.706 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -131.866889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.866889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.866889 (E_RNA) where: Base-Base interactions energy: -61.611 where: short stacking energy: -61.611 Base-Backbone interact. energy: -0.005 local terms energy: -70.250854 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -138.071336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.071336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.071336 (E_RNA) where: Base-Base interactions energy: -64.067 where: short stacking energy: -62.774 Base-Backbone interact. energy: -0.000 local terms energy: -74.004533 where: bonds (distance) C4'-P energy: -10.760 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -112.027537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.027537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.027537 (E_RNA) where: Base-Base interactions energy: -46.956 where: short stacking energy: -46.956 Base-Backbone interact. energy: -0.000 local terms energy: -65.071226 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -98.783575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.783575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.783575 (E_RNA) where: Base-Base interactions energy: -43.958 where: short stacking energy: -43.958 Base-Backbone interact. energy: -0.101 local terms energy: -54.724419 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -10.732 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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -117.990959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.990959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.990959 (E_RNA) where: Base-Base interactions energy: -53.058 where: short stacking energy: -53.058 Base-Backbone interact. energy: -0.004 local terms energy: -64.928141 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -94.195723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.195723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.195723 (E_RNA) where: Base-Base interactions energy: -36.005 where: short stacking energy: -36.005 Base-Backbone interact. energy: -0.877 local terms energy: -57.313345 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -85.417135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.417135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.417135 (E_RNA) where: Base-Base interactions energy: -39.269 where: short stacking energy: -39.269 Base-Backbone interact. energy: -0.092 local terms energy: -46.056342 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -8.857 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -83.370273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.370273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.370273 (E_RNA) where: Base-Base interactions energy: -39.535 where: short stacking energy: -38.781 Base-Backbone interact. energy: -0.456 local terms energy: -43.379870 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -12.031 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -2.774 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -88.415423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.415423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.415423 (E_RNA) where: Base-Base interactions energy: -33.304 where: short stacking energy: -32.117 Base-Backbone interact. energy: -0.374 local terms energy: -54.737474 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -8.471 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: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -70.091655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.091655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.091655 (E_RNA) where: Base-Base interactions energy: -24.823 where: short stacking energy: -24.823 Base-Backbone interact. energy: -0.975 local terms energy: -44.293546 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -10.123 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -126.322670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.322670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.322670 (E_RNA) where: Base-Base interactions energy: -60.933 where: short stacking energy: -60.933 Base-Backbone interact. energy: -0.001 local terms energy: -65.389269 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -14.531 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -116.988896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.988896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.988896 (E_RNA) where: Base-Base interactions energy: -56.018 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.018 local terms energy: -60.953085 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -118.478097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.478097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.478097 (E_RNA) where: Base-Base interactions energy: -57.827 where: short stacking energy: -57.827 Base-Backbone interact. energy: -0.012 local terms energy: -60.638623 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -115.929512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.929512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.929512 (E_RNA) where: Base-Base interactions energy: -46.385 where: short stacking energy: -46.385 Base-Backbone interact. energy: -0.002 local terms energy: -69.543233 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -13.706 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: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -97.404718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.404718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.404718 (E_RNA) where: Base-Base interactions energy: -37.996 where: short stacking energy: -37.996 Base-Backbone interact. energy: -0.166 local terms energy: -59.242650 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -11.655 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -105.112693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.112693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.112693 (E_RNA) where: Base-Base interactions energy: -43.697 where: short stacking energy: -42.240 Base-Backbone interact. energy: -0.098 local terms energy: -61.317237 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -9.673 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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -104.666049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.666049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.666049 (E_RNA) where: Base-Base interactions energy: -41.853 where: short stacking energy: -41.073 Base-Backbone interact. energy: -0.008 local terms energy: -62.805134 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -75.809470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.809470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.809470 (E_RNA) where: Base-Base interactions energy: -27.759 where: short stacking energy: -27.759 Base-Backbone interact. energy: -0.013 local terms energy: -48.037438 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -2.243 tors. eta vs tors. theta energy: -3.257 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: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -68.938835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.938835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.938835 (E_RNA) where: Base-Base interactions energy: -25.059 where: short stacking energy: -20.076 Base-Backbone interact. energy: -0.353 local terms energy: -43.527223 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -7.766 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -82.390611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.390611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.390611 (E_RNA) where: Base-Base interactions energy: -31.056 where: short stacking energy: -31.056 Base-Backbone interact. energy: -0.177 local terms energy: -51.157785 where: bonds (distance) C4'-P energy: -9.087 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -4.270 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: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -127.380940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.380940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.380940 (E_RNA) where: Base-Base interactions energy: -58.474 where: short stacking energy: -54.642 Base-Backbone interact. energy: -0.031 local terms energy: -68.876102 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -120.926127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.926127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.926127 (E_RNA) where: Base-Base interactions energy: -53.510 where: short stacking energy: -53.510 Base-Backbone interact. energy: 0.413 local terms energy: -67.829536 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -14.272 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: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -123.002057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.002057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.002057 (E_RNA) where: Base-Base interactions energy: -56.513 where: short stacking energy: -54.901 Base-Backbone interact. energy: -0.623 local terms energy: -65.865787 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -11.417 flat angles P-C4'-P energy: -12.519 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -107.275825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.275825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.275825 (E_RNA) where: Base-Base interactions energy: -51.511 where: short stacking energy: -48.978 Base-Backbone interact. energy: -0.119 local terms energy: -55.646018 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -110.540247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.540247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.540247 (E_RNA) where: Base-Base interactions energy: -50.919 where: short stacking energy: -50.068 Base-Backbone interact. energy: -0.002 local terms energy: -59.619993 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -99.092370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.092370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.092370 (E_RNA) where: Base-Base interactions energy: -37.819 where: short stacking energy: -37.819 Base-Backbone interact. energy: -0.016 local terms energy: -61.257024 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -10.105 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: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -87.932853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.932853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.932853 (E_RNA) where: Base-Base interactions energy: -35.529 where: short stacking energy: -35.529 Base-Backbone interact. energy: -0.034 local terms energy: -52.370595 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -83.723430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.723430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.723430 (E_RNA) where: Base-Base interactions energy: -25.911 where: short stacking energy: -25.911 Base-Backbone interact. energy: -0.073 local terms energy: -57.739444 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -70.907749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.907749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.907749 (E_RNA) where: Base-Base interactions energy: -24.511 where: short stacking energy: -24.511 Base-Backbone interact. energy: -0.061 local terms energy: -46.335847 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -2.070 tors. eta vs tors. theta energy: -2.317 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: 93 Temperature: 1.350000 Total energy: -69.014149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.014149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.014149 (E_RNA) where: Base-Base interactions energy: -23.132 where: short stacking energy: -18.025 Base-Backbone interact. energy: -0.072 local terms energy: -45.809725 where: bonds (distance) C4'-P energy: -9.886 bonds (distance) P-C4' energy: -11.614 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -127.790451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.790451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.790451 (E_RNA) where: Base-Base interactions energy: -62.829 where: short stacking energy: -57.387 Base-Backbone interact. energy: -0.097 local terms energy: -64.864455 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -119.908387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.908387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.908387 (E_RNA) where: Base-Base interactions energy: -54.559 where: short stacking energy: -54.559 Base-Backbone interact. energy: -0.087 local terms energy: -65.262641 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -10.373 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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -104.613285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.613285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.613285 (E_RNA) where: Base-Base interactions energy: -42.566 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.105 local terms energy: -61.942110 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -8.080 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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -106.899332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.899332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.899332 (E_RNA) where: Base-Base interactions energy: -54.155 where: short stacking energy: -50.228 Base-Backbone interact. energy: 0.163 local terms energy: -52.907368 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -8.359 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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -105.031471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.031471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.031471 (E_RNA) where: Base-Base interactions energy: -45.304 where: short stacking energy: -41.014 Base-Backbone interact. energy: -0.122 local terms energy: -59.604652 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -100.329591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.329591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.329591 (E_RNA) where: Base-Base interactions energy: -52.613 where: short stacking energy: -52.613 Base-Backbone interact. energy: -0.024 local terms energy: -47.693478 where: bonds (distance) C4'-P energy: -9.467 bonds (distance) P-C4' energy: -10.996 flat angles C4'-P-C4' energy: -8.570 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -84.801382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.801382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.801382 (E_RNA) where: Base-Base interactions energy: -31.139 where: short stacking energy: -30.694 Base-Backbone interact. energy: -0.072 local terms energy: -53.590916 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -5.010 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -79.856929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.856929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.856929 (E_RNA) where: Base-Base interactions energy: -28.112 where: short stacking energy: -27.088 Base-Backbone interact. energy: -0.037 local terms energy: -51.707274 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -88.552880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.552880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.552880 (E_RNA) where: Base-Base interactions energy: -32.039 where: short stacking energy: -29.608 Base-Backbone interact. energy: -1.074 local terms energy: -55.439467 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -7.663 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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -75.288652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.288652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.288652 (E_RNA) where: Base-Base interactions energy: -34.721 where: short stacking energy: -34.721 Base-Backbone interact. energy: -0.025 local terms energy: -40.542677 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -7.040 flat angles C4'-P-C4' energy: -5.985 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -5.653 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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -116.683222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.683222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.683222 (E_RNA) where: Base-Base interactions energy: -55.675 where: short stacking energy: -51.028 Base-Backbone interact. energy: -0.041 local terms energy: -60.967559 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -118.139977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.139977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.139977 (E_RNA) where: Base-Base interactions energy: -53.167 where: short stacking energy: -53.167 Base-Backbone interact. energy: -0.806 local terms energy: -64.167445 where: bonds (distance) C4'-P energy: -10.715 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -12.535 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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -113.935203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.935203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.935203 (E_RNA) where: Base-Base interactions energy: -55.557 where: short stacking energy: -54.758 Base-Backbone interact. energy: -0.070 local terms energy: -58.308007 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -105.167535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.167535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.167535 (E_RNA) where: Base-Base interactions energy: -51.358 where: short stacking energy: -51.358 Base-Backbone interact. energy: -0.099 local terms energy: -53.710461 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -7.517 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -9.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -96.117787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.117787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.117787 (E_RNA) where: Base-Base interactions energy: -38.764 where: short stacking energy: -34.795 Base-Backbone interact. energy: -0.055 local terms energy: -57.298949 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -89.492599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.492599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.492599 (E_RNA) where: Base-Base interactions energy: -34.998 where: short stacking energy: -34.998 Base-Backbone interact. energy: 0.702 local terms energy: -55.196649 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -10.382 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -7.132 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -88.469331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.469331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.469331 (E_RNA) where: Base-Base interactions energy: -35.944 where: short stacking energy: -35.944 Base-Backbone interact. energy: -0.010 local terms energy: -52.514740 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -6.013 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -77.474331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.474331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.474331 (E_RNA) where: Base-Base interactions energy: -29.302 where: short stacking energy: -26.225 Base-Backbone interact. energy: -0.215 local terms energy: -47.956921 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -76.528207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.528207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.528207 (E_RNA) where: Base-Base interactions energy: -31.918 where: short stacking energy: -31.918 Base-Backbone interact. energy: -0.023 local terms energy: -44.587715 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -9.737 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -74.702339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.702339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.702339 (E_RNA) where: Base-Base interactions energy: -32.351 where: short stacking energy: -29.463 Base-Backbone interact. energy: -0.191 local terms energy: -42.161176 where: bonds (distance) C4'-P energy: -8.405 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -3.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -123.874105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.874105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.874105 (E_RNA) where: Base-Base interactions energy: -55.346 where: short stacking energy: -55.346 Base-Backbone interact. energy: -0.003 local terms energy: -68.525336 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -17.080 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: 96 Temperature: 0.950000 Total energy: -110.195404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.195404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.195404 (E_RNA) where: Base-Base interactions energy: -51.827 where: short stacking energy: -51.827 Base-Backbone interact. energy: 0.258 local terms energy: -58.626884 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -105.173439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.173439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.173439 (E_RNA) where: Base-Base interactions energy: -47.767 where: short stacking energy: -45.701 Base-Backbone interact. energy: -0.028 local terms energy: -57.378750 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -100.156690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.156690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.156690 (E_RNA) where: Base-Base interactions energy: -48.710 where: short stacking energy: -48.710 Base-Backbone interact. energy: 0.379 local terms energy: -51.826079 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -8.450 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -96.718444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.718444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.718444 (E_RNA) where: Base-Base interactions energy: -38.067 where: short stacking energy: -34.943 Base-Backbone interact. energy: -0.067 local terms energy: -58.584101 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -9.682 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -96.748823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.748823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.748823 (E_RNA) where: Base-Base interactions energy: -42.558 where: short stacking energy: -42.558 Base-Backbone interact. energy: -0.113 local terms energy: -54.078502 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -10.966 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: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -81.313394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.313394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.313394 (E_RNA) where: Base-Base interactions energy: -29.454 where: short stacking energy: -28.348 Base-Backbone interact. energy: -0.134 local terms energy: -51.724992 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -6.284 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: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -76.387379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.387379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.387379 (E_RNA) where: Base-Base interactions energy: -26.485 where: short stacking energy: -26.485 Base-Backbone interact. energy: 0.422 local terms energy: -50.324581 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -7.003 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -76.621669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.621669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.621669 (E_RNA) where: Base-Base interactions energy: -33.923 where: short stacking energy: -33.923 Base-Backbone interact. energy: -0.018 local terms energy: -42.680651 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -70.850323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.850323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.850323 (E_RNA) where: Base-Base interactions energy: -17.989 where: short stacking energy: -17.989 Base-Backbone interact. energy: -0.442 local terms energy: -52.418901 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -5.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -118.733522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.733522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.733522 (E_RNA) where: Base-Base interactions energy: -55.800 where: short stacking energy: -55.800 Base-Backbone interact. energy: -0.020 local terms energy: -62.913818 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -15.021 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -113.529595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.529595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.529595 (E_RNA) where: Base-Base interactions energy: -47.682 where: short stacking energy: -47.782 Base-Backbone interact. energy: -0.000 local terms energy: -65.847648 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -14.836 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: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -107.795821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.795821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.795821 (E_RNA) where: Base-Base interactions energy: -47.617 where: short stacking energy: -46.643 Base-Backbone interact. energy: -0.285 local terms energy: -59.893135 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -117.218511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.218511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.218511 (E_RNA) where: Base-Base interactions energy: -53.810 where: short stacking energy: -53.551 Base-Backbone interact. energy: -1.143 local terms energy: -62.264963 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -82.660752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.660752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.660752 (E_RNA) where: Base-Base interactions energy: -33.437 where: short stacking energy: -25.631 Base-Backbone interact. energy: -0.021 local terms energy: -49.202325 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -9.886 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -100.951988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.951988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.951988 (E_RNA) where: Base-Base interactions energy: -47.016 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.007 local terms energy: -53.929430 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -9.816 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: 97 Temperature: 1.200000 Total energy: -95.238543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.238543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.238543 (E_RNA) where: Base-Base interactions energy: -38.086 where: short stacking energy: -37.064 Base-Backbone interact. energy: -0.160 local terms energy: -56.993251 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -5.886 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: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -81.561570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.561570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.561570 (E_RNA) where: Base-Base interactions energy: -36.006 where: short stacking energy: -30.600 Base-Backbone interact. energy: -0.271 local terms energy: -45.284949 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -68.482135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.482135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.482135 (E_RNA) where: Base-Base interactions energy: -24.965 where: short stacking energy: -21.537 Base-Backbone interact. energy: -0.592 local terms energy: -42.924929 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -68.946183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.946183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.946183 (E_RNA) where: Base-Base interactions energy: -18.352 where: short stacking energy: -18.352 Base-Backbone interact. energy: -0.279 local terms energy: -50.315005 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: 2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -135.559412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.559412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.559412 (E_RNA) where: Base-Base interactions energy: -64.684 where: short stacking energy: -64.684 Base-Backbone interact. energy: -0.000 local terms energy: -70.875629 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -115.556456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.556456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.556456 (E_RNA) where: Base-Base interactions energy: -55.586 where: short stacking energy: -55.586 Base-Backbone interact. energy: -0.040 local terms energy: -59.930079 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -4.043 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -127.626902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.626902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.626902 (E_RNA) where: Base-Base interactions energy: -62.001 where: short stacking energy: -62.001 Base-Backbone interact. energy: -0.001 local terms energy: -65.624880 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -92.614848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.614848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.614848 (E_RNA) where: Base-Base interactions energy: -38.573 where: short stacking energy: -38.573 Base-Backbone interact. energy: -0.091 local terms energy: -53.950263 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -101.577937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.577937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.577937 (E_RNA) where: Base-Base interactions energy: -54.216 where: short stacking energy: -54.216 Base-Backbone interact. energy: -0.014 local terms energy: -47.347690 where: bonds (distance) C4'-P energy: -6.788 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -8.511 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: 98 Temperature: 1.150000 Total energy: -92.387426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.387426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.387426 (E_RNA) where: Base-Base interactions energy: -37.889 where: short stacking energy: -37.889 Base-Backbone interact. energy: -0.101 local terms energy: -54.397100 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -87.407655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.407655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.407655 (E_RNA) where: Base-Base interactions energy: -35.820 where: short stacking energy: -35.820 Base-Backbone interact. energy: -0.021 local terms energy: -51.566061 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -81.094076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.094076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.094076 (E_RNA) where: Base-Base interactions energy: -34.087 where: short stacking energy: -28.841 Base-Backbone interact. energy: -0.047 local terms energy: -46.960425 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -0.790 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -74.105862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.105862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.105862 (E_RNA) where: Base-Base interactions energy: -28.717 where: short stacking energy: -28.717 Base-Backbone interact. energy: -0.095 local terms energy: -45.293505 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -68.589917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.589917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.589917 (E_RNA) where: Base-Base interactions energy: -26.711 where: short stacking energy: -23.012 Base-Backbone interact. energy: -0.013 local terms energy: -41.865799 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -9.157 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -118.657816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.657816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.657816 (E_RNA) where: Base-Base interactions energy: -52.751 where: short stacking energy: -52.751 Base-Backbone interact. energy: -0.035 local terms energy: -65.871392 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -15.388 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: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -106.732144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.732144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.732144 (E_RNA) where: Base-Base interactions energy: -48.979 where: short stacking energy: -48.979 Base-Backbone interact. energy: -0.041 local terms energy: -57.712074 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -9.782 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -110.487079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.487079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.487079 (E_RNA) where: Base-Base interactions energy: -43.523 where: short stacking energy: -43.523 Base-Backbone interact. energy: 0.225 local terms energy: -67.189381 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -115.055819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.055819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.055819 (E_RNA) where: Base-Base interactions energy: -51.736 where: short stacking energy: -51.736 Base-Backbone interact. energy: -0.032 local terms energy: -63.287867 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -90.906910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.906910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.906910 (E_RNA) where: Base-Base interactions energy: -35.054 where: short stacking energy: -33.468 Base-Backbone interact. energy: -0.007 local terms energy: -55.845900 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -11.183 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -6.883 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: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -88.713728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.713728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.713728 (E_RNA) where: Base-Base interactions energy: -35.349 where: short stacking energy: -35.349 Base-Backbone interact. energy: -0.010 local terms energy: -53.354815 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -83.846640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.846640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.846640 (E_RNA) where: Base-Base interactions energy: -38.175 where: short stacking energy: -32.507 Base-Backbone interact. energy: -0.877 local terms energy: -44.794950 where: bonds (distance) C4'-P energy: -5.552 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -83.522938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.522938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.522938 (E_RNA) where: Base-Base interactions energy: -35.671 where: short stacking energy: -32.534 Base-Backbone interact. energy: -0.204 local terms energy: -47.648285 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -74.574047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.574047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.574047 (E_RNA) where: Base-Base interactions energy: -27.761 where: short stacking energy: -25.380 Base-Backbone interact. energy: -0.158 local terms energy: -46.655488 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -8.892 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -65.783737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.783737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.783737 (E_RNA) where: Base-Base interactions energy: -25.876 where: short stacking energy: -25.876 Base-Backbone interact. energy: 0.137 local terms energy: -40.044817 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -6.263 flat angles C4'-P-C4' energy: -5.217 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -117.052604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.052604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.052604 (E_RNA) where: Base-Base interactions energy: -54.977 where: short stacking energy: -52.481 Base-Backbone interact. energy: 0.147 local terms energy: -62.221852 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -120.460866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.460866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.460866 (E_RNA) where: Base-Base interactions energy: -61.099 where: short stacking energy: -55.435 Base-Backbone interact. energy: -0.607 local terms energy: -58.755283 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -107.071243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.071243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.071243 (E_RNA) where: Base-Base interactions energy: -56.464 where: short stacking energy: -55.578 Base-Backbone interact. energy: -0.076 local terms energy: -50.530797 where: bonds (distance) C4'-P energy: -6.576 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -108.753377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.753377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.753377 (E_RNA) where: Base-Base interactions energy: -46.119 where: short stacking energy: -46.119 Base-Backbone interact. energy: -0.001 local terms energy: -62.633280 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -13.562 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: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -103.005206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.005206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.005206 (E_RNA) where: Base-Base interactions energy: -47.284 where: short stacking energy: -47.284 Base-Backbone interact. energy: -0.047 local terms energy: -55.674387 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -92.979860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.979860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.979860 (E_RNA) where: Base-Base interactions energy: -37.241 where: short stacking energy: -31.077 Base-Backbone interact. energy: -0.676 local terms energy: -55.063097 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -5.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -85.447558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.447558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.447558 (E_RNA) where: Base-Base interactions energy: -28.692 where: short stacking energy: -28.692 Base-Backbone interact. energy: 0.034 local terms energy: -56.789163 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -4.768 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: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -82.244325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.244325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.244325 (E_RNA) where: Base-Base interactions energy: -34.981 where: short stacking energy: -30.223 Base-Backbone interact. energy: 1.228 local terms energy: -48.490894 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -3.155 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: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -76.467889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.467889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.467889 (E_RNA) where: Base-Base interactions energy: -30.299 where: short stacking energy: -26.641 Base-Backbone interact. energy: -0.047 local terms energy: -46.121577 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -0.889 tors. eta vs tors. theta energy: -8.409 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: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -71.455227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.455227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.455227 (E_RNA) where: Base-Base interactions energy: -29.779 where: short stacking energy: -26.681 Base-Backbone interact. energy: -0.179 local terms energy: -41.496646 where: bonds (distance) C4'-P energy: -8.016 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -132.139540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.139540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.139540 (E_RNA) where: Base-Base interactions energy: -60.642 where: short stacking energy: -60.642 Base-Backbone interact. energy: -0.002 local terms energy: -71.495792 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -17.345 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: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -111.447878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.447878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.447878 (E_RNA) where: Base-Base interactions energy: -49.091 where: short stacking energy: -46.780 Base-Backbone interact. energy: -0.670 local terms energy: -61.686780 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -11.359 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: 101 Temperature: 1.000000 Total energy: -114.870746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.870746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.870746 (E_RNA) where: Base-Base interactions energy: -54.062 where: short stacking energy: -46.431 Base-Backbone interact. energy: -0.073 local terms energy: -60.735396 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -94.754215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.754215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.754215 (E_RNA) where: Base-Base interactions energy: -38.319 where: short stacking energy: -33.794 Base-Backbone interact. energy: -0.059 local terms energy: -56.376134 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -85.898845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.898845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.898845 (E_RNA) where: Base-Base interactions energy: -34.607 where: short stacking energy: -32.483 Base-Backbone interact. energy: -0.709 local terms energy: -50.582872 where: bonds (distance) C4'-P energy: -9.659 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -3.067 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: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -95.215013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.215013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.215013 (E_RNA) where: Base-Base interactions energy: -39.710 where: short stacking energy: -39.710 Base-Backbone interact. energy: 0.015 local terms energy: -55.520487 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -11.291 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -5.410 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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -89.561991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.561991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.561991 (E_RNA) where: Base-Base interactions energy: -35.059 where: short stacking energy: -35.059 Base-Backbone interact. energy: -0.079 local terms energy: -54.423646 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -81.421436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.421436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.421436 (E_RNA) where: Base-Base interactions energy: -36.096 where: short stacking energy: -34.422 Base-Backbone interact. energy: 0.610 local terms energy: -45.935413 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -6.867 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -76.499447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.499447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.499447 (E_RNA) where: Base-Base interactions energy: -27.051 where: short stacking energy: -27.051 Base-Backbone interact. energy: -0.200 local terms energy: -49.247805 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -67.706295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.706295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.706295 (E_RNA) where: Base-Base interactions energy: -25.854 where: short stacking energy: -25.854 Base-Backbone interact. energy: -0.103 local terms energy: -41.748973 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -7.741 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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -132.081088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.081088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.081088 (E_RNA) where: Base-Base interactions energy: -61.522 where: short stacking energy: -61.522 Base-Backbone interact. energy: -0.447 local terms energy: -70.112134 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -18.634 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: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -130.097863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.097863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.097863 (E_RNA) where: Base-Base interactions energy: -62.956 where: short stacking energy: -62.295 Base-Backbone interact. energy: -0.318 local terms energy: -66.823745 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -109.499463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.499463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.499463 (E_RNA) where: Base-Base interactions energy: -47.346 where: short stacking energy: -45.358 Base-Backbone interact. energy: -1.670 local terms energy: -60.483556 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -97.134036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.134036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.134036 (E_RNA) where: Base-Base interactions energy: -47.396 where: short stacking energy: -43.254 Base-Backbone interact. energy: -0.091 local terms energy: -49.647148 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -108.152093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.152093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.152093 (E_RNA) where: Base-Base interactions energy: -51.741 where: short stacking energy: -47.522 Base-Backbone interact. energy: -0.772 local terms energy: -55.639130 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -90.926770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.926770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.926770 (E_RNA) where: Base-Base interactions energy: -39.565 where: short stacking energy: -41.277 Base-Backbone interact. energy: -0.281 local terms energy: -51.080702 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -82.014710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.014710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.014710 (E_RNA) where: Base-Base interactions energy: -35.610 where: short stacking energy: -34.355 Base-Backbone interact. energy: 1.083 local terms energy: -47.487301 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -79.934257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.934257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.934257 (E_RNA) where: Base-Base interactions energy: -29.138 where: short stacking energy: -27.833 Base-Backbone interact. energy: -0.098 local terms energy: -50.698088 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -73.552391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.552391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.552391 (E_RNA) where: Base-Base interactions energy: -24.943 where: short stacking energy: -24.943 Base-Backbone interact. energy: -0.043 local terms energy: -48.566354 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -79.485102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.485102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.485102 (E_RNA) where: Base-Base interactions energy: -31.158 where: short stacking energy: -31.158 Base-Backbone interact. energy: -0.180 local terms energy: -48.147197 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -119.177250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.177250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.177250 (E_RNA) where: Base-Base interactions energy: -54.648 where: short stacking energy: -54.648 Base-Backbone interact. energy: -0.036 local terms energy: -64.493575 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -133.700158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.700158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.700158 (E_RNA) where: Base-Base interactions energy: -66.211 where: short stacking energy: -66.211 Base-Backbone interact. energy: -0.001 local terms energy: -67.488540 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -16.264 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: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -95.112385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.112385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.112385 (E_RNA) where: Base-Base interactions energy: -39.964 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.085 local terms energy: -55.063591 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -93.949476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.949476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.949476 (E_RNA) where: Base-Base interactions energy: -40.529 where: short stacking energy: -37.578 Base-Backbone interact. energy: -0.361 local terms energy: -53.059845 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -10.133 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -96.209750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.209750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.209750 (E_RNA) where: Base-Base interactions energy: -39.626 where: short stacking energy: -34.024 Base-Backbone interact. energy: -0.174 local terms energy: -56.409894 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -11.073 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -105.048197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.048197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.048197 (E_RNA) where: Base-Base interactions energy: -44.042 where: short stacking energy: -41.831 Base-Backbone interact. energy: -0.022 local terms energy: -60.983725 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -10.514 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: 103 Temperature: 1.200000 Total energy: -85.184062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.184062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.184062 (E_RNA) where: Base-Base interactions energy: -37.195 where: short stacking energy: -34.844 Base-Backbone interact. energy: -0.010 local terms energy: -47.978746 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -2.290 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -80.331380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.331380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.331380 (E_RNA) where: Base-Base interactions energy: -34.288 where: short stacking energy: -34.159 Base-Backbone interact. energy: -0.026 local terms energy: -46.017513 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -6.631 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: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -75.991911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.991911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.991911 (E_RNA) where: Base-Base interactions energy: -24.028 where: short stacking energy: -24.028 Base-Backbone interact. energy: -0.108 local terms energy: -51.855328 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -71.152248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.152248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.152248 (E_RNA) where: Base-Base interactions energy: -23.799 where: short stacking energy: -17.858 Base-Backbone interact. energy: -0.089 local terms energy: -47.263946 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -10.104 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -133.940525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.940525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.940525 (E_RNA) where: Base-Base interactions energy: -63.224 where: short stacking energy: -63.224 Base-Backbone interact. energy: -0.047 local terms energy: -70.669166 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -9.593 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -116.024182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.024182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.024182 (E_RNA) where: Base-Base interactions energy: -53.948 where: short stacking energy: -53.858 Base-Backbone interact. energy: 1.886 local terms energy: -63.961948 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -119.815260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.815260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.815260 (E_RNA) where: Base-Base interactions energy: -59.687 where: short stacking energy: -59.647 Base-Backbone interact. energy: -0.023 local terms energy: -60.105233 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -10.831 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -14.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -99.222220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.222220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.222220 (E_RNA) where: Base-Base interactions energy: -42.391 where: short stacking energy: -40.033 Base-Backbone interact. energy: -0.123 local terms energy: -56.708214 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -6.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -104.671414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.671414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.671414 (E_RNA) where: Base-Base interactions energy: -46.523 where: short stacking energy: -46.523 Base-Backbone interact. energy: -0.006 local terms energy: -58.142223 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -11.132 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -108.710588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.710588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.710588 (E_RNA) where: Base-Base interactions energy: -48.536 where: short stacking energy: -45.554 Base-Backbone interact. energy: -0.003 local terms energy: -60.172021 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -78.123663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.123663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.123663 (E_RNA) where: Base-Base interactions energy: -26.283 where: short stacking energy: -23.551 Base-Backbone interact. energy: -0.085 local terms energy: -51.754883 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -77.142070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.142070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.142070 (E_RNA) where: Base-Base interactions energy: -22.834 where: short stacking energy: -19.452 Base-Backbone interact. energy: -0.382 local terms energy: -53.925997 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -84.085927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.085927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.085927 (E_RNA) where: Base-Base interactions energy: -37.730 where: short stacking energy: -37.730 Base-Backbone interact. energy: -0.070 local terms energy: -46.286444 where: bonds (distance) C4'-P energy: -7.237 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -71.955689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.955689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.955689 (E_RNA) where: Base-Base interactions energy: -31.809 where: short stacking energy: -31.809 Base-Backbone interact. energy: -0.197 local terms energy: -39.949964 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -7.400 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -2.881 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: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -128.016684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.016684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.016684 (E_RNA) where: Base-Base interactions energy: -60.676 where: short stacking energy: -57.777 Base-Backbone interact. energy: -0.020 local terms energy: -67.320773 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -128.138834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.138834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.138834 (E_RNA) where: Base-Base interactions energy: -62.834 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.573 local terms energy: -64.732391 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -15.102 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -103.461821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.461821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.461821 (E_RNA) where: Base-Base interactions energy: -46.830 where: short stacking energy: -46.830 Base-Backbone interact. energy: -0.697 local terms energy: -55.934560 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -96.119307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.119307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.119307 (E_RNA) where: Base-Base interactions energy: -43.837 where: short stacking energy: -43.317 Base-Backbone interact. energy: -0.163 local terms energy: -52.119703 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -92.894248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.894248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.894248 (E_RNA) where: Base-Base interactions energy: -38.152 where: short stacking energy: -36.402 Base-Backbone interact. energy: -0.220 local terms energy: -54.522333 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -10.247 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -94.618446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.618446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.618446 (E_RNA) where: Base-Base interactions energy: -38.502 where: short stacking energy: -38.502 Base-Backbone interact. energy: -0.005 local terms energy: -56.111349 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -89.690222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.690222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.690222 (E_RNA) where: Base-Base interactions energy: -44.956 where: short stacking energy: -44.147 Base-Backbone interact. energy: -1.267 local terms energy: -43.466930 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -8.740 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -81.603012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.603012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.603012 (E_RNA) where: Base-Base interactions energy: -33.377 where: short stacking energy: -33.377 Base-Backbone interact. energy: -0.180 local terms energy: -48.046359 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -74.069933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.069933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.069933 (E_RNA) where: Base-Base interactions energy: -27.107 where: short stacking energy: -27.082 Base-Backbone interact. energy: -0.036 local terms energy: -46.926975 where: bonds (distance) C4'-P energy: -9.890 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -74.831816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.831816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.831816 (E_RNA) where: Base-Base interactions energy: -35.657 where: short stacking energy: -35.657 Base-Backbone interact. energy: -0.095 local terms energy: -39.080143 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -4.828 flat angles P-C4'-P energy: -2.940 tors. eta vs tors. theta energy: -2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -115.452583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.452583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.452583 (E_RNA) where: Base-Base interactions energy: -48.312 where: short stacking energy: -46.541 Base-Backbone interact. energy: -0.208 local terms energy: -66.932259 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -101.132187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.132187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.132187 (E_RNA) where: Base-Base interactions energy: -45.848 where: short stacking energy: -43.454 Base-Backbone interact. energy: 0.386 local terms energy: -55.669679 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -120.600199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.600199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.600199 (E_RNA) where: Base-Base interactions energy: -62.685 where: short stacking energy: -59.583 Base-Backbone interact. energy: -0.127 local terms energy: -57.787845 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -9.133 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -15.553 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: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -106.699632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.699632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.699632 (E_RNA) where: Base-Base interactions energy: -50.131 where: short stacking energy: -50.131 Base-Backbone interact. energy: -0.086 local terms energy: -56.481984 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -92.799354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.799354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.799354 (E_RNA) where: Base-Base interactions energy: -40.153 where: short stacking energy: -37.277 Base-Backbone interact. energy: -0.673 local terms energy: -51.973012 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -83.856976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.856976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.856976 (E_RNA) where: Base-Base interactions energy: -31.539 where: short stacking energy: -31.539 Base-Backbone interact. energy: -0.010 local terms energy: -52.307801 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -78.687866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.687866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.687866 (E_RNA) where: Base-Base interactions energy: -35.738 where: short stacking energy: -33.573 Base-Backbone interact. energy: -0.156 local terms energy: -42.793663 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -3.787 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -80.589891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.589891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.589891 (E_RNA) where: Base-Base interactions energy: -28.785 where: short stacking energy: -27.360 Base-Backbone interact. energy: 1.104 local terms energy: -52.908914 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -6.816 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: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -94.805462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.805462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.805462 (E_RNA) where: Base-Base interactions energy: -42.702 where: short stacking energy: -42.702 Base-Backbone interact. energy: -0.113 local terms energy: -51.990164 where: bonds (distance) C4'-P energy: -5.242 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -84.537813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.537813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.537813 (E_RNA) where: Base-Base interactions energy: -39.778 where: short stacking energy: -39.778 Base-Backbone interact. energy: -0.266 local terms energy: -44.493257 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -5.702 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: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -119.440810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.440810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.440810 (E_RNA) where: Base-Base interactions energy: -52.347 where: short stacking energy: -52.347 Base-Backbone interact. energy: -0.018 local terms energy: -67.075864 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -15.510 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: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -112.844489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.844489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.844489 (E_RNA) where: Base-Base interactions energy: -48.852 where: short stacking energy: -48.852 Base-Backbone interact. energy: -0.280 local terms energy: -63.712635 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -14.866 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: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -106.284876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.284876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.284876 (E_RNA) where: Base-Base interactions energy: -44.760 where: short stacking energy: -42.228 Base-Backbone interact. energy: -0.757 local terms energy: -60.768225 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -101.437673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.437673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.437673 (E_RNA) where: Base-Base interactions energy: -38.608 where: short stacking energy: -36.974 Base-Backbone interact. energy: -0.090 local terms energy: -62.739425 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -11.652 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: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -95.593047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.593047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.593047 (E_RNA) where: Base-Base interactions energy: -41.108 where: short stacking energy: -41.108 Base-Backbone interact. energy: -0.270 local terms energy: -54.214629 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -93.735911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.735911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.735911 (E_RNA) where: Base-Base interactions energy: -43.613 where: short stacking energy: -42.972 Base-Backbone interact. energy: -0.100 local terms energy: -50.023617 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -8.547 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: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -83.310816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.310816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.310816 (E_RNA) where: Base-Base interactions energy: -44.015 where: short stacking energy: -44.015 Base-Backbone interact. energy: -0.003 local terms energy: -39.293120 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -5.163 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -7.527 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: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -75.784094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.784094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.784094 (E_RNA) where: Base-Base interactions energy: -30.122 where: short stacking energy: -29.661 Base-Backbone interact. energy: -0.275 local terms energy: -45.386151 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -73.731480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.731480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.731480 (E_RNA) where: Base-Base interactions energy: -35.640 where: short stacking energy: -35.472 Base-Backbone interact. energy: -0.172 local terms energy: -37.918571 where: bonds (distance) C4'-P energy: -6.045 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -3.331 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -74.090813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.090813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.090813 (E_RNA) where: Base-Base interactions energy: -30.291 where: short stacking energy: -26.582 Base-Backbone interact. energy: -0.103 local terms energy: -43.697201 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -10.776 flat angles P-C4'-P energy: -2.794 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -125.296191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.296191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.296191 (E_RNA) where: Base-Base interactions energy: -58.649 where: short stacking energy: -58.649 Base-Backbone interact. energy: -0.098 local terms energy: -66.548632 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -12.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -108.722577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.722577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.722577 (E_RNA) where: Base-Base interactions energy: -51.617 where: short stacking energy: -51.063 Base-Backbone interact. energy: -0.005 local terms energy: -57.100343 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -11.182 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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -99.859323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.859323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.859323 (E_RNA) where: Base-Base interactions energy: -39.854 where: short stacking energy: -39.854 Base-Backbone interact. energy: -0.012 local terms energy: -59.993889 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -106.348577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.348577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.348577 (E_RNA) where: Base-Base interactions energy: -47.526 where: short stacking energy: -47.526 Base-Backbone interact. energy: -0.001 local terms energy: -58.822410 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -99.221049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.221049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.221049 (E_RNA) where: Base-Base interactions energy: -45.326 where: short stacking energy: -40.847 Base-Backbone interact. energy: -0.245 local terms energy: -53.649743 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -8.394 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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -83.615145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.615145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.615145 (E_RNA) where: Base-Base interactions energy: -34.597 where: short stacking energy: -34.524 Base-Backbone interact. energy: -0.254 local terms energy: -48.764363 where: bonds (distance) C4'-P energy: -9.308 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -90.404523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.404523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.404523 (E_RNA) where: Base-Base interactions energy: -34.203 where: short stacking energy: -34.203 Base-Backbone interact. energy: 0.260 local terms energy: -56.461293 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -9.106 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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -72.455267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.455267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.455267 (E_RNA) where: Base-Base interactions energy: -21.034 where: short stacking energy: -19.470 Base-Backbone interact. energy: -0.276 local terms energy: -51.145536 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: 0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -74.891542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.891542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.891542 (E_RNA) where: Base-Base interactions energy: -28.650 where: short stacking energy: -28.650 Base-Backbone interact. energy: -0.414 local terms energy: -45.827609 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -7.662 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -79.640089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.640089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.640089 (E_RNA) where: Base-Base interactions energy: -28.982 where: short stacking energy: -28.982 Base-Backbone interact. energy: 0.144 local terms energy: -50.802316 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -113.439272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.439272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.439272 (E_RNA) where: Base-Base interactions energy: -49.883 where: short stacking energy: -45.950 Base-Backbone interact. energy: -0.141 local terms energy: -63.415324 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -10.153 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -115.203987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.203987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.203987 (E_RNA) where: Base-Base interactions energy: -58.220 where: short stacking energy: -57.363 Base-Backbone interact. energy: -0.320 local terms energy: -56.664038 where: bonds (distance) C4'-P energy: -8.186 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -13.869 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: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -111.908068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.908068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.908068 (E_RNA) where: Base-Base interactions energy: -52.398 where: short stacking energy: -47.413 Base-Backbone interact. energy: -0.046 local terms energy: -59.464202 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -112.392476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.392476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.392476 (E_RNA) where: Base-Base interactions energy: -54.286 where: short stacking energy: -54.286 Base-Backbone interact. energy: -0.155 local terms energy: -57.951777 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -9.299 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -85.290709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.290709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.290709 (E_RNA) where: Base-Base interactions energy: -34.794 where: short stacking energy: -34.794 Base-Backbone interact. energy: -0.016 local terms energy: -50.480037 where: bonds (distance) C4'-P energy: -9.199 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -88.745518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.745518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.745518 (E_RNA) where: Base-Base interactions energy: -35.487 where: short stacking energy: -35.687 Base-Backbone interact. energy: -1.261 local terms energy: -51.998099 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -6.050 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: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -75.869083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.869083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.869083 (E_RNA) where: Base-Base interactions energy: -29.798 where: short stacking energy: -21.641 Base-Backbone interact. energy: -0.117 local terms energy: -45.954017 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: 0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -75.524591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.524591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.524591 (E_RNA) where: Base-Base interactions energy: -27.434 where: short stacking energy: -27.634 Base-Backbone interact. energy: -0.167 local terms energy: -47.922868 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -10.185 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -89.496926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.496926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.496926 (E_RNA) where: Base-Base interactions energy: -30.167 where: short stacking energy: -28.563 Base-Backbone interact. energy: -0.041 local terms energy: -59.288860 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -73.224508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.224508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.224508 (E_RNA) where: Base-Base interactions energy: -20.686 where: short stacking energy: -15.422 Base-Backbone interact. energy: -0.741 local terms energy: -51.797834 where: bonds (distance) C4'-P energy: -10.486 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -128.194802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.194802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.194802 (E_RNA) where: Base-Base interactions energy: -60.822 where: short stacking energy: -60.822 Base-Backbone interact. energy: -0.126 local terms energy: -67.246511 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -11.284 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -130.494730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.494730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.494730 (E_RNA) where: Base-Base interactions energy: -63.982 where: short stacking energy: -60.108 Base-Backbone interact. energy: -0.169 local terms energy: -66.343861 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -114.240401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.240401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.240401 (E_RNA) where: Base-Base interactions energy: -58.414 where: short stacking energy: -55.730 Base-Backbone interact. energy: -0.106 local terms energy: -55.720725 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -3.550 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: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -112.622317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.622317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.622317 (E_RNA) where: Base-Base interactions energy: -54.550 where: short stacking energy: -51.040 Base-Backbone interact. energy: -0.376 local terms energy: -57.696366 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -12.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -106.363424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.363424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.363424 (E_RNA) where: Base-Base interactions energy: -45.975 where: short stacking energy: -45.975 Base-Backbone interact. energy: -0.526 local terms energy: -59.862759 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -9.623 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: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -82.642668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.642668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.642668 (E_RNA) where: Base-Base interactions energy: -32.563 where: short stacking energy: -30.726 Base-Backbone interact. energy: -0.173 local terms energy: -49.905946 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -89.514470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.514470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.514470 (E_RNA) where: Base-Base interactions energy: -39.652 where: short stacking energy: -35.857 Base-Backbone interact. energy: 2.073 local terms energy: -51.934893 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -75.667180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.667180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.667180 (E_RNA) where: Base-Base interactions energy: -34.250 where: short stacking energy: -34.250 Base-Backbone interact. energy: 0.443 local terms energy: -41.860005 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -6.270 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -76.617724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.617724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.617724 (E_RNA) where: Base-Base interactions energy: -34.283 where: short stacking energy: -32.301 Base-Backbone interact. energy: -0.023 local terms energy: -42.312017 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -4.489 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: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -69.231256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.231256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.231256 (E_RNA) where: Base-Base interactions energy: -30.340 where: short stacking energy: -30.340 Base-Backbone interact. energy: -0.158 local terms energy: -38.733225 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -10.371 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: 3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -119.333405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.333405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.333405 (E_RNA) where: Base-Base interactions energy: -55.948 where: short stacking energy: -51.303 Base-Backbone interact. energy: -0.695 local terms energy: -62.690214 where: bonds (distance) C4'-P energy: -9.029 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -114.650505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.650505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.650505 (E_RNA) where: Base-Base interactions energy: -49.184 where: short stacking energy: -39.618 Base-Backbone interact. energy: 0.080 local terms energy: -65.547018 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -9.341 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: 111 Temperature: 1.000000 Total energy: -104.667118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.667118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.667118 (E_RNA) where: Base-Base interactions energy: -38.356 where: short stacking energy: -37.126 Base-Backbone interact. energy: -0.012 local terms energy: -66.299637 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -9.714 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: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -103.761405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.761405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.761405 (E_RNA) where: Base-Base interactions energy: -46.348 where: short stacking energy: -45.748 Base-Backbone interact. energy: -0.142 local terms energy: -57.271121 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -12.066 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -93.481544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.481544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.481544 (E_RNA) where: Base-Base interactions energy: -33.506 where: short stacking energy: -33.606 Base-Backbone interact. energy: 0.327 local terms energy: -60.302477 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -83.943332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.943332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.943332 (E_RNA) where: Base-Base interactions energy: -41.191 where: short stacking energy: -35.629 Base-Backbone interact. energy: -0.411 local terms energy: -42.342243 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -7.240 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -80.430356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.430356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.430356 (E_RNA) where: Base-Base interactions energy: -26.256 where: short stacking energy: -26.256 Base-Backbone interact. energy: -0.141 local terms energy: -54.033304 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -78.916620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.916620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.916620 (E_RNA) where: Base-Base interactions energy: -37.759 where: short stacking energy: -37.759 Base-Backbone interact. energy: -0.040 local terms energy: -41.118134 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -0.452 tors. eta vs tors. theta energy: -5.046 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -81.453845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.453845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.453845 (E_RNA) where: Base-Base interactions energy: -33.879 where: short stacking energy: -30.886 Base-Backbone interact. energy: -0.009 local terms energy: -47.565970 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -1.034 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -71.247668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.247668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.247668 (E_RNA) where: Base-Base interactions energy: -27.042 where: short stacking energy: -27.042 Base-Backbone interact. energy: -0.224 local terms energy: -43.981829 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -119.426619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.426619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.426619 (E_RNA) where: Base-Base interactions energy: -58.588 where: short stacking energy: -56.413 Base-Backbone interact. energy: -0.316 local terms energy: -60.522829 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -108.470634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.470634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.470634 (E_RNA) where: Base-Base interactions energy: -48.875 where: short stacking energy: -45.942 Base-Backbone interact. energy: -0.012 local terms energy: -59.583669 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -8.587 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -108.678588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.678588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.678588 (E_RNA) where: Base-Base interactions energy: -44.787 where: short stacking energy: -43.206 Base-Backbone interact. energy: -0.039 local terms energy: -63.852537 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -11.711 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -107.439705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.439705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.439705 (E_RNA) where: Base-Base interactions energy: -43.740 where: short stacking energy: -43.740 Base-Backbone interact. energy: -0.021 local terms energy: -63.678239 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -93.071427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.071427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.071427 (E_RNA) where: Base-Base interactions energy: -40.284 where: short stacking energy: -40.284 Base-Backbone interact. energy: -0.025 local terms energy: -52.761616 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -8.956 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: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -95.885507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.885507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.885507 (E_RNA) where: Base-Base interactions energy: -44.411 where: short stacking energy: -44.411 Base-Backbone interact. energy: -0.013 local terms energy: -51.461044 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -82.709371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.709371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.709371 (E_RNA) where: Base-Base interactions energy: -33.479 where: short stacking energy: -31.557 Base-Backbone interact. energy: -0.086 local terms energy: -49.144471 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -9.323 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -6.620 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: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -83.196071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.196071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.196071 (E_RNA) where: Base-Base interactions energy: -35.315 where: short stacking energy: -35.315 Base-Backbone interact. energy: -0.218 local terms energy: -47.663322 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -3.919 tors. eta vs tors. theta energy: -7.002 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: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -85.446725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.446725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.446725 (E_RNA) where: Base-Base interactions energy: -37.926 where: short stacking energy: -34.078 Base-Backbone interact. energy: -0.041 local terms energy: -47.479888 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -9.278 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -70.810843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.810843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.810843 (E_RNA) where: Base-Base interactions energy: -21.790 where: short stacking energy: -21.112 Base-Backbone interact. energy: -0.067 local terms energy: -48.953537 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -9.496 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -130.725735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.725735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.725735 (E_RNA) where: Base-Base interactions energy: -61.862 where: short stacking energy: -61.022 Base-Backbone interact. energy: -0.078 local terms energy: -68.785802 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -106.683890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.683890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.683890 (E_RNA) where: Base-Base interactions energy: -46.756 where: short stacking energy: -46.756 Base-Backbone interact. energy: -0.034 local terms energy: -59.893713 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -107.508149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.508149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.508149 (E_RNA) where: Base-Base interactions energy: -45.141 where: short stacking energy: -45.141 Base-Backbone interact. energy: -0.001 local terms energy: -62.366204 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -13.766 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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -97.949224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.949224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.949224 (E_RNA) where: Base-Base interactions energy: -40.689 where: short stacking energy: -39.080 Base-Backbone interact. energy: -0.002 local terms energy: -57.257674 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -94.865187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.865187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.865187 (E_RNA) where: Base-Base interactions energy: -37.471 where: short stacking energy: -37.471 Base-Backbone interact. energy: -0.006 local terms energy: -57.388077 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -3.531 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -97.974945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.974945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.974945 (E_RNA) where: Base-Base interactions energy: -45.039 where: short stacking energy: -43.644 Base-Backbone interact. energy: 0.128 local terms energy: -53.063643 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -9.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -89.718719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.718719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.718719 (E_RNA) where: Base-Base interactions energy: -43.122 where: short stacking energy: -38.886 Base-Backbone interact. energy: -0.003 local terms energy: -46.592878 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -3.039 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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -87.207507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.207507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.207507 (E_RNA) where: Base-Base interactions energy: -35.927 where: short stacking energy: -35.927 Base-Backbone interact. energy: -0.085 local terms energy: -51.195577 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -76.186920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.186920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.186920 (E_RNA) where: Base-Base interactions energy: -32.721 where: short stacking energy: -28.207 Base-Backbone interact. energy: -0.151 local terms energy: -43.314521 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -10.493 flat angles P-C4'-P energy: -6.722 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: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -76.171047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.171047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.171047 (E_RNA) where: Base-Base interactions energy: -35.844 where: short stacking energy: -32.681 Base-Backbone interact. energy: 1.083 local terms energy: -41.410664 where: bonds (distance) C4'-P energy: -7.463 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -135.125154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.125154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.125154 (E_RNA) where: Base-Base interactions energy: -64.413 where: short stacking energy: -64.413 Base-Backbone interact. energy: -0.100 local terms energy: -70.612508 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -127.034422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.034422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.034422 (E_RNA) where: Base-Base interactions energy: -61.722 where: short stacking energy: -47.732 Base-Backbone interact. energy: -0.014 local terms energy: -65.297902 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -110.147544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.147544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.147544 (E_RNA) where: Base-Base interactions energy: -48.972 where: short stacking energy: -47.538 Base-Backbone interact. energy: -0.055 local terms energy: -61.120982 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -11.485 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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -105.267607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.267607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.267607 (E_RNA) where: Base-Base interactions energy: -45.614 where: short stacking energy: -39.630 Base-Backbone interact. energy: -0.101 local terms energy: -59.552918 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -10.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -92.238824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.238824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.238824 (E_RNA) where: Base-Base interactions energy: -36.972 where: short stacking energy: -33.776 Base-Backbone interact. energy: -0.420 local terms energy: -54.847176 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -8.968 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: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -90.436223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.436223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.436223 (E_RNA) where: Base-Base interactions energy: -38.311 where: short stacking energy: -34.399 Base-Backbone interact. energy: -0.005 local terms energy: -52.119868 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -81.199711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.199711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.199711 (E_RNA) where: Base-Base interactions energy: -32.872 where: short stacking energy: -28.292 Base-Backbone interact. energy: -0.151 local terms energy: -48.176177 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -5.071 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -73.379047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.379047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.379047 (E_RNA) where: Base-Base interactions energy: -23.992 where: short stacking energy: -22.195 Base-Backbone interact. energy: -0.539 local terms energy: -48.847984 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -70.580140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.580140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.580140 (E_RNA) where: Base-Base interactions energy: -31.559 where: short stacking energy: -31.559 Base-Backbone interact. energy: -0.414 local terms energy: -38.607656 where: bonds (distance) C4'-P energy: -8.513 bonds (distance) P-C4' energy: -8.589 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -75.518876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.518876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.518876 (E_RNA) where: Base-Base interactions energy: -30.552 where: short stacking energy: -30.552 Base-Backbone interact. energy: -0.917 local terms energy: -44.050547 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -9.582 flat angles C4'-P-C4' energy: -10.595 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -124.044606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.044606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.044606 (E_RNA) where: Base-Base interactions energy: -52.982 where: short stacking energy: -52.982 Base-Backbone interact. energy: -0.001 local terms energy: -71.061945 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -116.243129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.243129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.243129 (E_RNA) where: Base-Base interactions energy: -56.142 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.027 local terms energy: -60.074189 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -124.268119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.268119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.268119 (E_RNA) where: Base-Base interactions energy: -65.488 where: short stacking energy: -61.613 Base-Backbone interact. energy: -0.006 local terms energy: -58.774096 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -110.786944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.786944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.786944 (E_RNA) where: Base-Base interactions energy: -51.413 where: short stacking energy: -52.789 Base-Backbone interact. energy: -0.007 local terms energy: -59.367191 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -9.991 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -99.795145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.795145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.795145 (E_RNA) where: Base-Base interactions energy: -44.669 where: short stacking energy: -44.187 Base-Backbone interact. energy: -0.103 local terms energy: -55.023050 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -93.120219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.120219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.120219 (E_RNA) where: Base-Base interactions energy: -42.152 where: short stacking energy: -36.549 Base-Backbone interact. energy: -0.261 local terms energy: -50.706972 where: bonds (distance) C4'-P energy: -9.650 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -81.496296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.496296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.496296 (E_RNA) where: Base-Base interactions energy: -29.744 where: short stacking energy: -29.088 Base-Backbone interact. energy: -0.033 local terms energy: -51.719440 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -73.760299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.760299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.760299 (E_RNA) where: Base-Base interactions energy: -32.610 where: short stacking energy: -32.610 Base-Backbone interact. energy: 0.241 local terms energy: -41.391003 where: bonds (distance) C4'-P energy: -7.626 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -82.378540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.378540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.378540 (E_RNA) where: Base-Base interactions energy: -30.255 where: short stacking energy: -30.255 Base-Backbone interact. energy: -0.043 local terms energy: -52.080558 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -7.193 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -72.551594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.551594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.551594 (E_RNA) where: Base-Base interactions energy: -28.721 where: short stacking energy: -25.923 Base-Backbone interact. energy: -0.774 local terms energy: -43.057029 where: bonds (distance) C4'-P energy: -6.314 bonds (distance) P-C4' energy: -8.751 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -120.049264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.049264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.049264 (E_RNA) where: Base-Base interactions energy: -58.260 where: short stacking energy: -56.006 Base-Backbone interact. energy: 0.514 local terms energy: -62.303425 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -13.762 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: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -111.278233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.278233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.278233 (E_RNA) where: Base-Base interactions energy: -51.517 where: short stacking energy: -51.517 Base-Backbone interact. energy: -0.000 local terms energy: -59.761364 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -11.537 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: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -116.309284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.309284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.309284 (E_RNA) where: Base-Base interactions energy: -54.773 where: short stacking energy: -54.773 Base-Backbone interact. energy: -0.000 local terms energy: -61.536257 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -15.407 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: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -113.980523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.980523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.980523 (E_RNA) where: Base-Base interactions energy: -47.495 where: short stacking energy: -47.495 Base-Backbone interact. energy: -0.001 local terms energy: -66.483816 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -15.368 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: 116 Temperature: 1.100000 Total energy: -93.803791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.803791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.803791 (E_RNA) where: Base-Base interactions energy: -39.992 where: short stacking energy: -34.241 Base-Backbone interact. energy: -0.310 local terms energy: -53.501759 where: bonds (distance) C4'-P energy: -11.467 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -5.082 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: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -97.103794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.103794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.103794 (E_RNA) where: Base-Base interactions energy: -41.098 where: short stacking energy: -35.280 Base-Backbone interact. energy: -0.122 local terms energy: -55.884025 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -8.264 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: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -82.957371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.957371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.957371 (E_RNA) where: Base-Base interactions energy: -36.402 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.158 local terms energy: -46.397443 where: bonds (distance) C4'-P energy: -10.429 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -75.703638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.703638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.703638 (E_RNA) where: Base-Base interactions energy: -33.862 where: short stacking energy: -33.172 Base-Backbone interact. energy: -0.264 local terms energy: -41.577928 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -9.593 flat angles C4'-P-C4' energy: -8.368 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -87.255167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.255167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.255167 (E_RNA) where: Base-Base interactions energy: -34.482 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.267 local terms energy: -52.506018 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -0.285 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: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -71.690375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.690375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.690375 (E_RNA) where: Base-Base interactions energy: -18.938 where: short stacking energy: -18.938 Base-Backbone interact. energy: -0.226 local terms energy: -52.526262 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -2.877 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: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -113.943789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.943789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.943789 (E_RNA) where: Base-Base interactions energy: -49.216 where: short stacking energy: -49.216 Base-Backbone interact. energy: -0.105 local terms energy: -64.623066 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -118.922583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.922583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.922583 (E_RNA) where: Base-Base interactions energy: -47.536 where: short stacking energy: -47.536 Base-Backbone interact. energy: 0.360 local terms energy: -71.746169 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -115.110551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.110551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.110551 (E_RNA) where: Base-Base interactions energy: -49.011 where: short stacking energy: -49.011 Base-Backbone interact. energy: -0.088 local terms energy: -66.011610 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -106.759130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.759130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.759130 (E_RNA) where: Base-Base interactions energy: -48.837 where: short stacking energy: -48.837 Base-Backbone interact. energy: -0.001 local terms energy: -57.921277 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -8.694 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: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -87.509339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.509339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.509339 (E_RNA) where: Base-Base interactions energy: -42.629 where: short stacking energy: -35.101 Base-Backbone interact. energy: -0.732 local terms energy: -44.149023 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -7.574 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -85.059413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.059413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.059413 (E_RNA) where: Base-Base interactions energy: -34.165 where: short stacking energy: -33.683 Base-Backbone interact. energy: -0.151 local terms energy: -50.743421 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -5.814 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: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -89.463357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.463357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.463357 (E_RNA) where: Base-Base interactions energy: -39.480 where: short stacking energy: -38.296 Base-Backbone interact. energy: 0.038 local terms energy: -50.021650 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -74.549331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.549331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.549331 (E_RNA) where: Base-Base interactions energy: -28.530 where: short stacking energy: -27.534 Base-Backbone interact. energy: -0.247 local terms energy: -45.772205 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -79.838194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.838194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.838194 (E_RNA) where: Base-Base interactions energy: -33.338 where: short stacking energy: -33.255 Base-Backbone interact. energy: -0.003 local terms energy: -46.497150 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -2.984 tors. eta vs tors. theta energy: -6.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -67.968776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.968776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.968776 (E_RNA) where: Base-Base interactions energy: -28.950 where: short stacking energy: -28.493 Base-Backbone interact. energy: -0.144 local terms energy: -38.874916 where: bonds (distance) C4'-P energy: -2.935 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -0.703 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: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -124.058019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.058019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.058019 (E_RNA) where: Base-Base interactions energy: -58.615 where: short stacking energy: -54.920 Base-Backbone interact. energy: -1.116 local terms energy: -64.326347 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -10.781 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: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -113.086935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.086935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.086935 (E_RNA) where: Base-Base interactions energy: -50.412 where: short stacking energy: -50.412 Base-Backbone interact. energy: -0.017 local terms energy: -62.658065 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -116.490195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.490195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.490195 (E_RNA) where: Base-Base interactions energy: -49.048 where: short stacking energy: -49.048 Base-Backbone interact. energy: -0.007 local terms energy: -67.435085 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -13.835 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: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -108.092548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.092548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.092548 (E_RNA) where: Base-Base interactions energy: -43.583 where: short stacking energy: -43.583 Base-Backbone interact. energy: -0.001 local terms energy: -64.507840 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -11.380 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -101.976642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.976642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.976642 (E_RNA) where: Base-Base interactions energy: -41.668 where: short stacking energy: -41.668 Base-Backbone interact. energy: -0.111 local terms energy: -60.197789 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -83.297548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.297548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.297548 (E_RNA) where: Base-Base interactions energy: -34.328 where: short stacking energy: -33.375 Base-Backbone interact. energy: -0.130 local terms energy: -48.839843 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -87.281968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.281968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.281968 (E_RNA) where: Base-Base interactions energy: -39.860 where: short stacking energy: -39.860 Base-Backbone interact. energy: -0.010 local terms energy: -47.411747 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -77.222254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.222254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.222254 (E_RNA) where: Base-Base interactions energy: -27.480 where: short stacking energy: -27.480 Base-Backbone interact. energy: -0.005 local terms energy: -49.737246 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -8.210 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -74.240989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.240989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.240989 (E_RNA) where: Base-Base interactions energy: -39.760 where: short stacking energy: -39.586 Base-Backbone interact. energy: -0.406 local terms energy: -34.075150 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -9.281 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: -2.300 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: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -75.555480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.555480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.555480 (E_RNA) where: Base-Base interactions energy: -25.631 where: short stacking energy: -23.965 Base-Backbone interact. energy: -0.301 local terms energy: -49.623764 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -2.338 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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -136.516387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.516387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.516387 (E_RNA) where: Base-Base interactions energy: -64.872 where: short stacking energy: -64.872 Base-Backbone interact. energy: -0.000 local terms energy: -71.644377 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -18.840 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -119.378603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.378603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.378603 (E_RNA) where: Base-Base interactions energy: -52.022 where: short stacking energy: -50.414 Base-Backbone interact. energy: -0.014 local terms energy: -67.342796 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -106.384731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.384731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.384731 (E_RNA) where: Base-Base interactions energy: -48.698 where: short stacking energy: -48.125 Base-Backbone interact. energy: -0.328 local terms energy: -57.359127 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -100.277260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.277260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.277260 (E_RNA) where: Base-Base interactions energy: -53.789 where: short stacking energy: -53.789 Base-Backbone interact. energy: -0.336 local terms energy: -46.152286 where: bonds (distance) C4'-P energy: -3.269 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -100.890459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.890459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.890459 (E_RNA) where: Base-Base interactions energy: -44.464 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.088 local terms energy: -56.338674 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -9.101 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -12.844 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: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -84.307582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.307582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.307582 (E_RNA) where: Base-Base interactions energy: -32.952 where: short stacking energy: -32.952 Base-Backbone interact. energy: 1.896 local terms energy: -53.251170 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -89.578193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.578193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.578193 (E_RNA) where: Base-Base interactions energy: -44.384 where: short stacking energy: -42.561 Base-Backbone interact. energy: 0.711 local terms energy: -45.905278 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -8.828 flat angles C4'-P-C4' energy: -9.381 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -10.129 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -77.333325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.333325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.333325 (E_RNA) where: Base-Base interactions energy: -29.780 where: short stacking energy: -29.780 Base-Backbone interact. energy: -0.116 local terms energy: -47.437486 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -8.322 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -81.401785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.401785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.401785 (E_RNA) where: Base-Base interactions energy: -33.221 where: short stacking energy: -33.060 Base-Backbone interact. energy: -0.908 local terms energy: -47.272637 where: bonds (distance) C4'-P energy: -7.780 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -73.651985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.651985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.651985 (E_RNA) where: Base-Base interactions energy: -25.315 where: short stacking energy: -25.315 Base-Backbone interact. energy: -0.181 local terms energy: -48.156084 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -109.987058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.987058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.987058 (E_RNA) where: Base-Base interactions energy: -47.249 where: short stacking energy: -47.249 Base-Backbone interact. energy: -0.248 local terms energy: -62.490349 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -113.777584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.777584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.777584 (E_RNA) where: Base-Base interactions energy: -58.122 where: short stacking energy: -55.352 Base-Backbone interact. energy: -0.623 local terms energy: -55.032575 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -11.031 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: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -112.932227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.932227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.932227 (E_RNA) where: Base-Base interactions energy: -51.904 where: short stacking energy: -51.531 Base-Backbone interact. energy: -0.137 local terms energy: -60.890286 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -105.083863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.083863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.083863 (E_RNA) where: Base-Base interactions energy: -48.033 where: short stacking energy: -47.483 Base-Backbone interact. energy: -0.014 local terms energy: -57.036885 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -92.290400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.290400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.290400 (E_RNA) where: Base-Base interactions energy: -39.887 where: short stacking energy: -39.887 Base-Backbone interact. energy: -0.216 local terms energy: -52.187118 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -5.524 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -83.387172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.387172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.387172 (E_RNA) where: Base-Base interactions energy: -35.434 where: short stacking energy: -30.096 Base-Backbone interact. energy: 0.976 local terms energy: -48.929138 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -82.352289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.352289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.352289 (E_RNA) where: Base-Base interactions energy: -32.957 where: short stacking energy: -32.621 Base-Backbone interact. energy: -0.084 local terms energy: -49.311955 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -90.077478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.077478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.077478 (E_RNA) where: Base-Base interactions energy: -37.492 where: short stacking energy: -36.277 Base-Backbone interact. energy: -0.083 local terms energy: -52.502895 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -9.419 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: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -90.855732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.855732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.855732 (E_RNA) where: Base-Base interactions energy: -34.464 where: short stacking energy: -33.491 Base-Backbone interact. energy: -0.139 local terms energy: -56.252634 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -66.610352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.610352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.610352 (E_RNA) where: Base-Base interactions energy: -22.517 where: short stacking energy: -21.586 Base-Backbone interact. energy: -0.199 local terms energy: -43.894598 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: 2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -117.235148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.235148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.235148 (E_RNA) where: Base-Base interactions energy: -60.463 where: short stacking energy: -60.463 Base-Backbone interact. energy: -0.006 local terms energy: -56.765510 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -119.066021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.066021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.066021 (E_RNA) where: Base-Base interactions energy: -59.153 where: short stacking energy: -59.153 Base-Backbone interact. energy: -0.070 local terms energy: -59.842902 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -11.837 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: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -106.336624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.336624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.336624 (E_RNA) where: Base-Base interactions energy: -41.187 where: short stacking energy: -40.281 Base-Backbone interact. energy: -0.108 local terms energy: -65.041867 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -11.119 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: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -97.012515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.012515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012515 (E_RNA) where: Base-Base interactions energy: -35.057 where: short stacking energy: -35.057 Base-Backbone interact. energy: -0.046 local terms energy: -61.909302 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -9.647 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: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -100.513680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.513680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.513680 (E_RNA) where: Base-Base interactions energy: -44.158 where: short stacking energy: -43.844 Base-Backbone interact. energy: -0.006 local terms energy: -56.349850 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -10.256 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -13.589 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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -97.633164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.633164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.633164 (E_RNA) where: Base-Base interactions energy: -40.645 where: short stacking energy: -40.645 Base-Backbone interact. energy: -0.000 local terms energy: -56.987774 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -11.034 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: 121 Temperature: 1.200000 Total energy: -93.694363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.694363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.694363 (E_RNA) where: Base-Base interactions energy: -45.199 where: short stacking energy: -44.370 Base-Backbone interact. energy: -0.037 local terms energy: -48.458120 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -3.565 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -8.780 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: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -81.896361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.896361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.896361 (E_RNA) where: Base-Base interactions energy: -28.514 where: short stacking energy: -28.514 Base-Backbone interact. energy: -0.197 local terms energy: -53.185505 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -9.009 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -7.040 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -70.121912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.121912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.121912 (E_RNA) where: Base-Base interactions energy: -23.973 where: short stacking energy: -21.890 Base-Backbone interact. energy: -0.363 local terms energy: -45.786507 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -9.866 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: 0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -78.692564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.692564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.692564 (E_RNA) where: Base-Base interactions energy: -27.496 where: short stacking energy: -27.496 Base-Backbone interact. energy: -0.059 local terms energy: -51.137027 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -121.493983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.493983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.493983 (E_RNA) where: Base-Base interactions energy: -53.629 where: short stacking energy: -50.294 Base-Backbone interact. energy: -1.380 local terms energy: -66.485080 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -122.281000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.281000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.281000 (E_RNA) where: Base-Base interactions energy: -54.761 where: short stacking energy: -54.761 Base-Backbone interact. energy: -0.002 local terms energy: -67.517583 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -13.788 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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -120.306283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.306283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.306283 (E_RNA) where: Base-Base interactions energy: -55.889 where: short stacking energy: -54.905 Base-Backbone interact. energy: -0.117 local terms energy: -64.300159 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -16.669 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: 122 Temperature: 1.050000 Total energy: -100.604947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.604947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.604947 (E_RNA) where: Base-Base interactions energy: -48.582 where: short stacking energy: -48.582 Base-Backbone interact. energy: -0.035 local terms energy: -51.988137 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -7.951 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: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -95.770350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.770350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.770350 (E_RNA) where: Base-Base interactions energy: -38.928 where: short stacking energy: -37.730 Base-Backbone interact. energy: -0.002 local terms energy: -56.840432 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -80.821499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.821499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.821499 (E_RNA) where: Base-Base interactions energy: -28.242 where: short stacking energy: -28.242 Base-Backbone interact. energy: -0.566 local terms energy: -52.014004 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -5.794 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: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -82.734791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.734791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.734791 (E_RNA) where: Base-Base interactions energy: -40.621 where: short stacking energy: -38.241 Base-Backbone interact. energy: 1.744 local terms energy: -43.858341 where: bonds (distance) C4'-P energy: -5.278 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -87.802340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.802340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.802340 (E_RNA) where: Base-Base interactions energy: -36.389 where: short stacking energy: -31.032 Base-Backbone interact. energy: -0.121 local terms energy: -51.291739 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -4.689 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: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -76.551289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.551289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.551289 (E_RNA) where: Base-Base interactions energy: -24.239 where: short stacking energy: -18.972 Base-Backbone interact. energy: -0.119 local terms energy: -52.192639 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -10.727 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -75.932678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.932678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.932678 (E_RNA) where: Base-Base interactions energy: -30.794 where: short stacking energy: -30.794 Base-Backbone interact. energy: -0.093 local terms energy: -45.045558 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -3.913 tors. eta vs tors. theta energy: -3.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -120.604238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.604238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.604238 (E_RNA) where: Base-Base interactions energy: -59.779 where: short stacking energy: -59.207 Base-Backbone interact. energy: -0.008 local terms energy: -60.817217 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -13.929 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: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -118.408945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.408945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.408945 (E_RNA) where: Base-Base interactions energy: -58.570 where: short stacking energy: -56.320 Base-Backbone interact. energy: -0.016 local terms energy: -59.822834 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -13.598 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -117.467335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.467335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.467335 (E_RNA) where: Base-Base interactions energy: -53.907 where: short stacking energy: -53.907 Base-Backbone interact. energy: -0.002 local terms energy: -63.558638 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -110.035701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.035701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.035701 (E_RNA) where: Base-Base interactions energy: -50.721 where: short stacking energy: -49.803 Base-Backbone interact. energy: 0.048 local terms energy: -59.362492 where: bonds (distance) C4'-P energy: -9.422 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -99.257646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.257646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.257646 (E_RNA) where: Base-Base interactions energy: -44.323 where: short stacking energy: -44.323 Base-Backbone interact. energy: -0.006 local terms energy: -54.927842 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -95.792826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.792826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.792826 (E_RNA) where: Base-Base interactions energy: -42.151 where: short stacking energy: -42.151 Base-Backbone interact. energy: -0.307 local terms energy: -53.334571 where: bonds (distance) C4'-P energy: -8.838 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -79.530374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.530374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.530374 (E_RNA) where: Base-Base interactions energy: -30.794 where: short stacking energy: -30.794 Base-Backbone interact. energy: -0.468 local terms energy: -48.268663 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -100.117849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.117849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.117849 (E_RNA) where: Base-Base interactions energy: -44.820 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.002 local terms energy: -55.295174 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -1.114 tors. eta vs tors. theta energy: -12.109 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: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -74.427002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.427002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.427002 (E_RNA) where: Base-Base interactions energy: -30.052 where: short stacking energy: -26.119 Base-Backbone interact. energy: -0.356 local terms energy: -44.018373 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -7.567 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -65.799833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.799833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.799833 (E_RNA) where: Base-Base interactions energy: -27.091 where: short stacking energy: -25.851 Base-Backbone interact. energy: -0.104 local terms energy: -38.605416 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -9.600 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -118.163672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.163672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.163672 (E_RNA) where: Base-Base interactions energy: -52.245 where: short stacking energy: -51.430 Base-Backbone interact. energy: -0.005 local terms energy: -65.913693 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -120.739623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.739623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.739623 (E_RNA) where: Base-Base interactions energy: -52.530 where: short stacking energy: -50.934 Base-Backbone interact. energy: -0.010 local terms energy: -68.199664 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -103.800394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.800394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.800394 (E_RNA) where: Base-Base interactions energy: -47.113 where: short stacking energy: -47.113 Base-Backbone interact. energy: -0.116 local terms energy: -56.571652 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -111.563353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.563353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.563353 (E_RNA) where: Base-Base interactions energy: -56.407 where: short stacking energy: -55.700 Base-Backbone interact. energy: -0.038 local terms energy: -55.118699 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -10.775 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -11.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -91.388475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.388475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.388475 (E_RNA) where: Base-Base interactions energy: -34.874 where: short stacking energy: -32.826 Base-Backbone interact. energy: -0.176 local terms energy: -56.338610 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -7.325 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -82.604219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.604219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.604219 (E_RNA) where: Base-Base interactions energy: -34.926 where: short stacking energy: -34.926 Base-Backbone interact. energy: -0.011 local terms energy: -47.667079 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -84.750526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.750526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.750526 (E_RNA) where: Base-Base interactions energy: -34.018 where: short stacking energy: -31.392 Base-Backbone interact. energy: -0.145 local terms energy: -50.587853 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -9.943 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: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -74.535133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.535133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.535133 (E_RNA) where: Base-Base interactions energy: -30.177 where: short stacking energy: -30.177 Base-Backbone interact. energy: -0.528 local terms energy: -43.829804 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -9.487 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -65.260212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.260212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.260212 (E_RNA) where: Base-Base interactions energy: -22.223 where: short stacking energy: -14.189 Base-Backbone interact. energy: -0.212 local terms energy: -42.824868 where: bonds (distance) C4'-P energy: -10.644 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -67.086057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.086057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.086057 (E_RNA) where: Base-Base interactions energy: -26.831 where: short stacking energy: -26.831 Base-Backbone interact. energy: -0.125 local terms energy: -40.129687 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -10.878 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -1.987 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -128.826938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.826938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.826938 (E_RNA) where: Base-Base interactions energy: -62.815 where: short stacking energy: -62.815 Base-Backbone interact. energy: -0.080 local terms energy: -65.931125 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -108.202452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.202452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.202452 (E_RNA) where: Base-Base interactions energy: -47.168 where: short stacking energy: -42.509 Base-Backbone interact. energy: 0.372 local terms energy: -61.406977 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -10.447 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: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -110.419558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.419558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.419558 (E_RNA) where: Base-Base interactions energy: -47.998 where: short stacking energy: -45.164 Base-Backbone interact. energy: -0.048 local terms energy: -62.373527 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -10.261 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -102.410485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.410485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.410485 (E_RNA) where: Base-Base interactions energy: -41.486 where: short stacking energy: -37.669 Base-Backbone interact. energy: -0.091 local terms energy: -60.833472 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -92.725896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.725896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.725896 (E_RNA) where: Base-Base interactions energy: -36.043 where: short stacking energy: -36.043 Base-Backbone interact. energy: 0.179 local terms energy: -56.861175 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -9.541 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -85.288229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.288229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.288229 (E_RNA) where: Base-Base interactions energy: -38.107 where: short stacking energy: -38.107 Base-Backbone interact. energy: -0.025 local terms energy: -47.155565 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -97.855846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.855846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.855846 (E_RNA) where: Base-Base interactions energy: -37.438 where: short stacking energy: -33.974 Base-Backbone interact. energy: -0.696 local terms energy: -59.721777 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -11.674 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -10.501 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: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -72.456916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.456916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.456916 (E_RNA) where: Base-Base interactions energy: -24.740 where: short stacking energy: -20.676 Base-Backbone interact. energy: -1.214 local terms energy: -46.502819 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -9.598 flat angles C4'-P-C4' energy: -11.013 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -5.118 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: 125 Temperature: 1.300000 Total energy: -78.676495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.676495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.676495 (E_RNA) where: Base-Base interactions energy: -29.996 where: short stacking energy: -28.723 Base-Backbone interact. energy: -1.415 local terms energy: -47.264765 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -77.111879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.111879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.111879 (E_RNA) where: Base-Base interactions energy: -25.895 where: short stacking energy: -26.447 Base-Backbone interact. energy: -0.059 local terms energy: -51.157820 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -119.104754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.104754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.104754 (E_RNA) where: Base-Base interactions energy: -51.457 where: short stacking energy: -51.457 Base-Backbone interact. energy: -0.000 local terms energy: -67.647426 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -122.822604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.822604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.822604 (E_RNA) where: Base-Base interactions energy: -58.242 where: short stacking energy: -58.242 Base-Backbone interact. energy: 0.296 local terms energy: -64.876837 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -18.518 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: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -95.906419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.906419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.906419 (E_RNA) where: Base-Base interactions energy: -38.921 where: short stacking energy: -38.921 Base-Backbone interact. energy: -0.142 local terms energy: -56.843478 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -107.133586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.133586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.133586 (E_RNA) where: Base-Base interactions energy: -49.625 where: short stacking energy: -47.995 Base-Backbone interact. energy: 0.337 local terms energy: -57.845961 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -11.662 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -93.325960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.325960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.325960 (E_RNA) where: Base-Base interactions energy: -34.929 where: short stacking energy: -32.974 Base-Backbone interact. energy: 0.213 local terms energy: -58.610205 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -95.780631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.780631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.780631 (E_RNA) where: Base-Base interactions energy: -41.492 where: short stacking energy: -40.855 Base-Backbone interact. energy: 0.554 local terms energy: -54.843143 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -10.306 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: 126 Temperature: 1.200000 Total energy: -75.496100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.496100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.496100 (E_RNA) where: Base-Base interactions energy: -28.611 where: short stacking energy: -26.737 Base-Backbone interact. energy: -0.111 local terms energy: -46.774391 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: 0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -92.050077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.050077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.050077 (E_RNA) where: Base-Base interactions energy: -35.874 where: short stacking energy: -31.615 Base-Backbone interact. energy: -0.300 local terms energy: -55.875516 where: bonds (distance) C4'-P energy: -10.544 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -82.167460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.167460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.167460 (E_RNA) where: Base-Base interactions energy: -24.635 where: short stacking energy: -24.635 Base-Backbone interact. energy: -0.085 local terms energy: -57.447971 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -71.890229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.890229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.890229 (E_RNA) where: Base-Base interactions energy: -25.739 where: short stacking energy: -20.272 Base-Backbone interact. energy: -0.204 local terms energy: -45.947079 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -10.113 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -124.806545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.806545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.806545 (E_RNA) where: Base-Base interactions energy: -54.101 where: short stacking energy: -54.101 Base-Backbone interact. energy: -0.000 local terms energy: -70.705906 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -13.956 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -111.995031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.995031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.995031 (E_RNA) where: Base-Base interactions energy: -54.008 where: short stacking energy: -54.008 Base-Backbone interact. energy: -0.000 local terms energy: -57.986738 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -9.156 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -113.356462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.356462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.356462 (E_RNA) where: Base-Base interactions energy: -56.224 where: short stacking energy: -56.224 Base-Backbone interact. energy: -0.087 local terms energy: -57.045589 where: bonds (distance) C4'-P energy: -9.620 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -15.346 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: 127 Temperature: 1.050000 Total energy: -102.197637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.197637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.197637 (E_RNA) where: Base-Base interactions energy: -42.195 where: short stacking energy: -42.195 Base-Backbone interact. energy: -0.069 local terms energy: -59.934389 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -110.183469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.183469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.183469 (E_RNA) where: Base-Base interactions energy: -52.825 where: short stacking energy: -52.825 Base-Backbone interact. energy: -0.000 local terms energy: -57.358024 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -6.764 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -16.438 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: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -93.400787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.400787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.400787 (E_RNA) where: Base-Base interactions energy: -36.646 where: short stacking energy: -36.766 Base-Backbone interact. energy: -0.483 local terms energy: -56.271790 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -84.799066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.799066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.799066 (E_RNA) where: Base-Base interactions energy: -34.301 where: short stacking energy: -29.419 Base-Backbone interact. energy: -0.246 local terms energy: -50.252666 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -3.183 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: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -94.878981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.878981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.878981 (E_RNA) where: Base-Base interactions energy: -44.035 where: short stacking energy: -44.035 Base-Backbone interact. energy: -0.953 local terms energy: -49.890540 where: bonds (distance) C4'-P energy: -7.295 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -6.287 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: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -69.426224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.426224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.426224 (E_RNA) where: Base-Base interactions energy: -29.375 where: short stacking energy: -27.564 Base-Backbone interact. energy: -0.367 local terms energy: -39.684590 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: 1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -75.630129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.630129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.630129 (E_RNA) where: Base-Base interactions energy: -34.526 where: short stacking energy: -34.428 Base-Backbone interact. energy: -0.540 local terms energy: -40.563496 where: bonds (distance) C4'-P energy: -7.850 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -125.118922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.118922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.118922 (E_RNA) where: Base-Base interactions energy: -59.733 where: short stacking energy: -54.638 Base-Backbone interact. energy: -0.022 local terms energy: -65.364299 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -116.963160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.963160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.963160 (E_RNA) where: Base-Base interactions energy: -52.464 where: short stacking energy: -52.464 Base-Backbone interact. energy: -0.100 local terms energy: -64.399618 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -99.986146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.986146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.986146 (E_RNA) where: Base-Base interactions energy: -50.675 where: short stacking energy: -43.655 Base-Backbone interact. energy: 1.221 local terms energy: -50.532851 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -9.331 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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -99.367662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.367662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.367662 (E_RNA) where: Base-Base interactions energy: -42.741 where: short stacking energy: -42.741 Base-Backbone interact. energy: -0.012 local terms energy: -56.614307 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -13.190 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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -97.600831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.600831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.600831 (E_RNA) where: Base-Base interactions energy: -39.910 where: short stacking energy: -40.399 Base-Backbone interact. energy: -0.494 local terms energy: -57.197055 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -9.228 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -89.495337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.495337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.495337 (E_RNA) where: Base-Base interactions energy: -36.115 where: short stacking energy: -28.617 Base-Backbone interact. energy: 0.107 local terms energy: -53.487160 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -9.389 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -87.288286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.288286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.288286 (E_RNA) where: Base-Base interactions energy: -35.825 where: short stacking energy: -31.838 Base-Backbone interact. energy: -0.356 local terms energy: -51.106785 where: bonds (distance) C4'-P energy: -9.422 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -10.014 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -76.868480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.868480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.868480 (E_RNA) where: Base-Base interactions energy: -31.300 where: short stacking energy: -31.300 Base-Backbone interact. energy: -0.100 local terms energy: -45.468403 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -0.887 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: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -82.465265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.465265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.465265 (E_RNA) where: Base-Base interactions energy: -35.022 where: short stacking energy: -35.022 Base-Backbone interact. energy: -0.264 local terms energy: -47.179478 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -72.107084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.107084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.107084 (E_RNA) where: Base-Base interactions energy: -26.724 where: short stacking energy: -26.256 Base-Backbone interact. energy: -0.037 local terms energy: -45.346660 where: bonds (distance) C4'-P energy: -8.442 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -9.668 flat angles P-C4'-P energy: -11.128 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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -128.680368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.680368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.680368 (E_RNA) where: Base-Base interactions energy: -62.041 where: short stacking energy: -62.041 Base-Backbone interact. energy: -0.000 local terms energy: -66.638532 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -111.076688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.076688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.076688 (E_RNA) where: Base-Base interactions energy: -50.856 where: short stacking energy: -47.118 Base-Backbone interact. energy: -0.546 local terms energy: -59.674984 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -115.773489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.773489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.773489 (E_RNA) where: Base-Base interactions energy: -50.396 where: short stacking energy: -50.396 Base-Backbone interact. energy: -0.035 local terms energy: -65.341910 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -13.095 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: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -92.683633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.683633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.683633 (E_RNA) where: Base-Base interactions energy: -43.655 where: short stacking energy: -43.655 Base-Backbone interact. energy: -0.126 local terms energy: -48.903172 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -6.899 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -85.673835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.673835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.673835 (E_RNA) where: Base-Base interactions energy: -40.099 where: short stacking energy: -39.203 Base-Backbone interact. energy: -0.137 local terms energy: -45.437473 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -6.845 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -4.864 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -96.868276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.868276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.868276 (E_RNA) where: Base-Base interactions energy: -41.061 where: short stacking energy: -41.061 Base-Backbone interact. energy: -0.074 local terms energy: -55.733637 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -9.624 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -79.185694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.185694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.185694 (E_RNA) where: Base-Base interactions energy: -31.548 where: short stacking energy: -28.650 Base-Backbone interact. energy: -1.676 local terms energy: -45.961734 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -0.974 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -74.359558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.359558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.359558 (E_RNA) where: Base-Base interactions energy: -26.002 where: short stacking energy: -26.002 Base-Backbone interact. energy: -0.434 local terms energy: -47.923837 where: bonds (distance) C4'-P energy: -9.269 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -9.973 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -79.191928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.191928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.191928 (E_RNA) where: Base-Base interactions energy: -31.127 where: short stacking energy: -28.723 Base-Backbone interact. energy: -0.029 local terms energy: -48.035831 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -7.111 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -68.757994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.757994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.757994 (E_RNA) where: Base-Base interactions energy: -24.295 where: short stacking energy: -21.424 Base-Backbone interact. energy: -0.096 local terms energy: -44.367501 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -131.790737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.790737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.790737 (E_RNA) where: Base-Base interactions energy: -58.121 where: short stacking energy: -58.121 Base-Backbone interact. energy: -0.010 local terms energy: -73.659754 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -124.958778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.958778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.958778 (E_RNA) where: Base-Base interactions energy: -55.980 where: short stacking energy: -55.980 Base-Backbone interact. energy: 0.412 local terms energy: -69.391063 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -16.803 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: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -93.378575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.378575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.378575 (E_RNA) where: Base-Base interactions energy: -39.295 where: short stacking energy: -36.151 Base-Backbone interact. energy: -0.547 local terms energy: -53.536042 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -94.945672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.945672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.945672 (E_RNA) where: Base-Base interactions energy: -41.376 where: short stacking energy: -40.036 Base-Backbone interact. energy: -0.454 local terms energy: -53.116137 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -11.191 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -8.429 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -97.298687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.298687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298687 (E_RNA) where: Base-Base interactions energy: -43.920 where: short stacking energy: -41.785 Base-Backbone interact. energy: -0.114 local terms energy: -53.264363 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -82.623490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.623490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.623490 (E_RNA) where: Base-Base interactions energy: -32.321 where: short stacking energy: -31.322 Base-Backbone interact. energy: -0.077 local terms energy: -50.226034 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -9.942 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -3.479 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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -97.289934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.289934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.289934 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -40.114 Base-Backbone interact. energy: -0.014 local terms energy: -57.162030 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -75.998135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.998135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.998135 (E_RNA) where: Base-Base interactions energy: -34.536 where: short stacking energy: -29.184 Base-Backbone interact. energy: -0.129 local terms energy: -41.332848 where: bonds (distance) C4'-P energy: -3.152 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -70.650752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.650752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.650752 (E_RNA) where: Base-Base interactions energy: -21.396 where: short stacking energy: -19.414 Base-Backbone interact. energy: -0.744 local terms energy: -48.510033 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -3.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -70.203465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.203465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.203465 (E_RNA) where: Base-Base interactions energy: -31.514 where: short stacking energy: -30.214 Base-Backbone interact. energy: 1.399 local terms energy: -40.088422 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -6.335 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -5.673 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: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -137.297228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.297228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.297228 (E_RNA) where: Base-Base interactions energy: -66.253 where: short stacking energy: -66.253 Base-Backbone interact. energy: -0.086 local terms energy: -70.959046 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -17.628 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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -109.233504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.233504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.233504 (E_RNA) where: Base-Base interactions energy: -47.947 where: short stacking energy: -47.501 Base-Backbone interact. energy: -0.131 local terms energy: -61.156194 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -121.465372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.465372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.465372 (E_RNA) where: Base-Base interactions energy: -54.753 where: short stacking energy: -54.374 Base-Backbone interact. energy: -0.008 local terms energy: -66.704260 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -14.083 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: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -100.720590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.720590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.720590 (E_RNA) where: Base-Base interactions energy: -42.991 where: short stacking energy: -42.991 Base-Backbone interact. energy: -0.041 local terms energy: -57.688642 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -10.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -98.364852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.364852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.364852 (E_RNA) where: Base-Base interactions energy: -39.037 where: short stacking energy: -32.167 Base-Backbone interact. energy: -0.476 local terms energy: -58.851829 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -88.429533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.429533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.429533 (E_RNA) where: Base-Base interactions energy: -38.441 where: short stacking energy: -37.980 Base-Backbone interact. energy: -0.057 local terms energy: -49.931621 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -7.427 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -74.172436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.172436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.172436 (E_RNA) where: Base-Base interactions energy: -28.092 where: short stacking energy: -27.451 Base-Backbone interact. energy: -0.025 local terms energy: -46.055928 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -95.827424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.827424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.827424 (E_RNA) where: Base-Base interactions energy: -37.763 where: short stacking energy: -37.763 Base-Backbone interact. energy: -0.014 local terms energy: -58.050329 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -88.056157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.056157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.056157 (E_RNA) where: Base-Base interactions energy: -35.270 where: short stacking energy: -35.012 Base-Backbone interact. energy: -0.001 local terms energy: -52.785205 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -10.291 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -74.833389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.833389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.833389 (E_RNA) where: Base-Base interactions energy: -30.406 where: short stacking energy: -27.899 Base-Backbone interact. energy: 0.185 local terms energy: -44.612594 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: 0.303 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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -122.979212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.979212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.979212 (E_RNA) where: Base-Base interactions energy: -54.201 where: short stacking energy: -54.201 Base-Backbone interact. energy: -0.864 local terms energy: -67.913531 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -11.975 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -106.555160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.555160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.555160 (E_RNA) where: Base-Base interactions energy: -43.621 where: short stacking energy: -37.042 Base-Backbone interact. energy: -0.228 local terms energy: -62.706220 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -129.836569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.836569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.836569 (E_RNA) where: Base-Base interactions energy: -64.605 where: short stacking energy: -61.500 Base-Backbone interact. energy: -1.510 local terms energy: -63.721199 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -9.744 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -15.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -127.471719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.471719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.471719 (E_RNA) where: Base-Base interactions energy: -55.553 where: short stacking energy: -52.421 Base-Backbone interact. energy: -0.000 local terms energy: -71.918287 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -15.905 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -103.048526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.048526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.048526 (E_RNA) where: Base-Base interactions energy: -40.759 where: short stacking energy: -40.759 Base-Backbone interact. energy: -0.070 local terms energy: -62.219113 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -10.535 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: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -82.368014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.368014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.368014 (E_RNA) where: Base-Base interactions energy: -29.387 where: short stacking energy: -29.308 Base-Backbone interact. energy: -0.211 local terms energy: -52.770138 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -82.913623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.913623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.913623 (E_RNA) where: Base-Base interactions energy: -30.301 where: short stacking energy: -28.355 Base-Backbone interact. energy: -0.009 local terms energy: -52.603635 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -73.843746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.843746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.843746 (E_RNA) where: Base-Base interactions energy: -24.286 where: short stacking energy: -24.286 Base-Backbone interact. energy: -0.008 local terms energy: -49.549217 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -79.693638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.693638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.693638 (E_RNA) where: Base-Base interactions energy: -31.371 where: short stacking energy: -30.978 Base-Backbone interact. energy: -0.172 local terms energy: -48.150562 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -73.222274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.222274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.222274 (E_RNA) where: Base-Base interactions energy: -24.308 where: short stacking energy: -23.187 Base-Backbone interact. energy: -0.013 local terms energy: -48.900876 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -129.019563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.019563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.019563 (E_RNA) where: Base-Base interactions energy: -66.505 where: short stacking energy: -66.505 Base-Backbone interact. energy: -0.001 local terms energy: -62.513968 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -15.547 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: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -119.471821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.471821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.471821 (E_RNA) where: Base-Base interactions energy: -53.098 where: short stacking energy: -52.214 Base-Backbone interact. energy: -0.031 local terms energy: -66.342349 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -105.873564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.873564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.873564 (E_RNA) where: Base-Base interactions energy: -47.472 where: short stacking energy: -47.472 Base-Backbone interact. energy: -0.034 local terms energy: -58.367764 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -9.823 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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -106.259352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.259352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.259352 (E_RNA) where: Base-Base interactions energy: -54.569 where: short stacking energy: -54.372 Base-Backbone interact. energy: 0.155 local terms energy: -51.845478 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -10.871 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -106.314585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.314585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.314585 (E_RNA) where: Base-Base interactions energy: -49.573 where: short stacking energy: -49.356 Base-Backbone interact. energy: -0.107 local terms energy: -56.634220 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -94.077763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.077763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.077763 (E_RNA) where: Base-Base interactions energy: -36.275 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.037 local terms energy: -57.766222 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -81.706246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.706246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.706246 (E_RNA) where: Base-Base interactions energy: -37.648 where: short stacking energy: -30.853 Base-Backbone interact. energy: -0.185 local terms energy: -43.873375 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -85.603656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.603656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.603656 (E_RNA) where: Base-Base interactions energy: -36.236 where: short stacking energy: -35.862 Base-Backbone interact. energy: -0.007 local terms energy: -49.360512 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -0.715 tors. eta vs tors. theta energy: -6.278 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: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -73.605105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.605105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.605105 (E_RNA) where: Base-Base interactions energy: -23.054 where: short stacking energy: -23.054 Base-Backbone interact. energy: -0.068 local terms energy: -50.483222 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -66.781833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.781833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.781833 (E_RNA) where: Base-Base interactions energy: -22.398 where: short stacking energy: -19.478 Base-Backbone interact. energy: -0.079 local terms energy: -44.304127 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -3.300 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -135.480704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.480704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.480704 (E_RNA) where: Base-Base interactions energy: -65.483 where: short stacking energy: -65.483 Base-Backbone interact. energy: -0.000 local terms energy: -69.997758 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -18.023 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -120.938841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.938841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.938841 (E_RNA) where: Base-Base interactions energy: -57.731 where: short stacking energy: -57.731 Base-Backbone interact. energy: -0.098 local terms energy: -63.110070 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -15.272 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: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -106.694030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.694030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.694030 (E_RNA) where: Base-Base interactions energy: -50.720 where: short stacking energy: -47.294 Base-Backbone interact. energy: -0.079 local terms energy: -55.894427 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -9.590 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -95.100269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.100269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.100269 (E_RNA) where: Base-Base interactions energy: -42.368 where: short stacking energy: -42.368 Base-Backbone interact. energy: -0.163 local terms energy: -52.568948 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -92.798042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.798042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.798042 (E_RNA) where: Base-Base interactions energy: -42.486 where: short stacking energy: -40.160 Base-Backbone interact. energy: -0.092 local terms energy: -50.219254 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -88.437003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.437003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.437003 (E_RNA) where: Base-Base interactions energy: -34.975 where: short stacking energy: -34.975 Base-Backbone interact. energy: -0.132 local terms energy: -53.330017 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -5.444 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: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -87.133950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.133950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.133950 (E_RNA) where: Base-Base interactions energy: -36.517 where: short stacking energy: -36.517 Base-Backbone interact. energy: -0.031 local terms energy: -50.586076 where: bonds (distance) C4'-P energy: -9.824 bonds (distance) P-C4' energy: -10.752 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -66.063966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.063966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.063966 (E_RNA) where: Base-Base interactions energy: -24.999 where: short stacking energy: -19.905 Base-Backbone interact. energy: -0.261 local terms energy: -40.803945 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: 2.055 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: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -71.159690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.159690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.159690 (E_RNA) where: Base-Base interactions energy: -27.280 where: short stacking energy: -27.154 Base-Backbone interact. energy: -0.214 local terms energy: -43.665726 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -7.150 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: -4.531 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: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -70.609381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.609381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.609381 (E_RNA) where: Base-Base interactions energy: -20.082 where: short stacking energy: -19.184 Base-Backbone interact. energy: -0.137 local terms energy: -50.390355 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -131.181458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.181458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.181458 (E_RNA) where: Base-Base interactions energy: -65.880 where: short stacking energy: -64.076 Base-Backbone interact. energy: -0.001 local terms energy: -65.300271 where: bonds (distance) C4'-P energy: -9.240 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -16.023 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: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -99.703623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.703623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.703623 (E_RNA) where: Base-Base interactions energy: -41.517 where: short stacking energy: -38.335 Base-Backbone interact. energy: -0.134 local terms energy: -58.052914 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -6.776 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -108.942522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.942522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.942522 (E_RNA) where: Base-Base interactions energy: -47.758 where: short stacking energy: -47.758 Base-Backbone interact. energy: -0.023 local terms energy: -61.161615 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -13.043 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -95.857216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.857216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.857216 (E_RNA) where: Base-Base interactions energy: -43.360 where: short stacking energy: -38.259 Base-Backbone interact. energy: -0.144 local terms energy: -52.353676 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -90.460932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.460932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.460932 (E_RNA) where: Base-Base interactions energy: -40.226 where: short stacking energy: -40.226 Base-Backbone interact. energy: 0.135 local terms energy: -50.369155 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -91.818313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.818313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.818313 (E_RNA) where: Base-Base interactions energy: -34.623 where: short stacking energy: -34.623 Base-Backbone interact. energy: -0.013 local terms energy: -57.181808 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -83.435220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.435220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.435220 (E_RNA) where: Base-Base interactions energy: -31.428 where: short stacking energy: -31.428 Base-Backbone interact. energy: -0.076 local terms energy: -51.931656 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -88.441316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.441316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.441316 (E_RNA) where: Base-Base interactions energy: -38.312 where: short stacking energy: -35.482 Base-Backbone interact. energy: -0.036 local terms energy: -50.093311 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -79.420677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.420677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.420677 (E_RNA) where: Base-Base interactions energy: -33.829 where: short stacking energy: -33.829 Base-Backbone interact. energy: -0.107 local terms energy: -45.484602 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -10.592 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -4.514 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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -65.748770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.748770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.748770 (E_RNA) where: Base-Base interactions energy: -25.240 where: short stacking energy: -25.240 Base-Backbone interact. energy: -0.152 local terms energy: -40.356534 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -0.678 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -135.194585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.194585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.194585 (E_RNA) where: Base-Base interactions energy: -70.977 where: short stacking energy: -67.559 Base-Backbone interact. energy: -0.002 local terms energy: -64.216315 where: bonds (distance) C4'-P energy: -10.623 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -111.543647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.543647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.543647 (E_RNA) where: Base-Base interactions energy: -47.029 where: short stacking energy: -47.029 Base-Backbone interact. energy: -0.103 local terms energy: -64.412018 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -12.874 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: 136 Temperature: 1.000000 Total energy: -114.539352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.539352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.539352 (E_RNA) where: Base-Base interactions energy: -49.474 where: short stacking energy: -49.474 Base-Backbone interact. energy: -0.000 local terms energy: -65.065246 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -10.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -111.103924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.103924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.103924 (E_RNA) where: Base-Base interactions energy: -53.602 where: short stacking energy: -53.602 Base-Backbone interact. energy: -0.274 local terms energy: -57.227773 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -9.054 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -91.589864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.589864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.589864 (E_RNA) where: Base-Base interactions energy: -43.995 where: short stacking energy: -43.995 Base-Backbone interact. energy: -0.117 local terms energy: -47.477586 where: bonds (distance) C4'-P energy: -7.050 bonds (distance) P-C4' energy: -10.018 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -93.284290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.284290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.284290 (E_RNA) where: Base-Base interactions energy: -46.021 where: short stacking energy: -44.977 Base-Backbone interact. energy: -0.606 local terms energy: -46.656385 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -2.880 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -82.483752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.483752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.483752 (E_RNA) where: Base-Base interactions energy: -28.136 where: short stacking energy: -28.136 Base-Backbone interact. energy: -0.321 local terms energy: -54.026934 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -81.764463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.764463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.764463 (E_RNA) where: Base-Base interactions energy: -34.990 where: short stacking energy: -36.790 Base-Backbone interact. energy: -0.103 local terms energy: -46.671424 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -6.711 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -6.853 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: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -76.560561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.560561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.560561 (E_RNA) where: Base-Base interactions energy: -30.342 where: short stacking energy: -30.342 Base-Backbone interact. energy: -0.476 local terms energy: -45.742026 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -8.084 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -5.186 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: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -75.104889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.104889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.104889 (E_RNA) where: Base-Base interactions energy: -30.334 where: short stacking energy: -29.932 Base-Backbone interact. energy: -0.019 local terms energy: -44.751357 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: 0.939 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -131.332978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.332978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.332978 (E_RNA) where: Base-Base interactions energy: -61.068 where: short stacking energy: -61.068 Base-Backbone interact. energy: -0.000 local terms energy: -70.264780 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -116.654826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.654826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.654826 (E_RNA) where: Base-Base interactions energy: -47.809 where: short stacking energy: -47.809 Base-Backbone interact. energy: -0.004 local terms energy: -68.842343 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -109.697096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.697096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.697096 (E_RNA) where: Base-Base interactions energy: -50.872 where: short stacking energy: -49.134 Base-Backbone interact. energy: 1.033 local terms energy: -59.858095 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -110.614550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.614550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.614550 (E_RNA) where: Base-Base interactions energy: -50.550 where: short stacking energy: -50.550 Base-Backbone interact. energy: -0.001 local terms energy: -60.063996 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -11.059 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -86.611063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.611063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.611063 (E_RNA) where: Base-Base interactions energy: -34.723 where: short stacking energy: -34.723 Base-Backbone interact. energy: -0.013 local terms energy: -51.874921 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -85.823353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.823353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.823353 (E_RNA) where: Base-Base interactions energy: -38.776 where: short stacking energy: -35.032 Base-Backbone interact. energy: -0.313 local terms energy: -46.733863 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: 1.870 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: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -84.436489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.436489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.436489 (E_RNA) where: Base-Base interactions energy: -37.104 where: short stacking energy: -28.231 Base-Backbone interact. energy: -0.205 local terms energy: -47.126824 where: bonds (distance) C4'-P energy: -10.244 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -10.455 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -71.322499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.322499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.322499 (E_RNA) where: Base-Base interactions energy: -22.729 where: short stacking energy: -23.415 Base-Backbone interact. energy: -0.127 local terms energy: -48.466832 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -8.326 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -70.664143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.664143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.664143 (E_RNA) where: Base-Base interactions energy: -20.169 where: short stacking energy: -20.169 Base-Backbone interact. energy: -0.176 local terms energy: -50.318971 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -4.236 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: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -74.541995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.541995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.541995 (E_RNA) where: Base-Base interactions energy: -33.683 where: short stacking energy: -33.683 Base-Backbone interact. energy: -0.436 local terms energy: -40.423109 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -5.504 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -126.714338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.714338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.714338 (E_RNA) where: Base-Base interactions energy: -61.278 where: short stacking energy: -61.278 Base-Backbone interact. energy: -0.000 local terms energy: -65.435985 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -121.842657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.842657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.842657 (E_RNA) where: Base-Base interactions energy: -55.816 where: short stacking energy: -55.816 Base-Backbone interact. energy: -0.002 local terms energy: -66.025059 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -93.072022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.072022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.072022 (E_RNA) where: Base-Base interactions energy: -43.399 where: short stacking energy: -39.751 Base-Backbone interact. energy: 0.849 local terms energy: -50.522089 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -112.845553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.845553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.845553 (E_RNA) where: Base-Base interactions energy: -48.463 where: short stacking energy: -48.463 Base-Backbone interact. energy: -0.024 local terms energy: -64.358859 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -11.234 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -106.193037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.193037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.193037 (E_RNA) where: Base-Base interactions energy: -48.146 where: short stacking energy: -48.146 Base-Backbone interact. energy: -0.051 local terms energy: -57.995500 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -11.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -85.885728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.885728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.885728 (E_RNA) where: Base-Base interactions energy: -35.656 where: short stacking energy: -33.829 Base-Backbone interact. energy: 0.248 local terms energy: -50.478434 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -5.396 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: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -81.619619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.619619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.619619 (E_RNA) where: Base-Base interactions energy: -34.557 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.237 local terms energy: -46.825236 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -74.810273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.810273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.810273 (E_RNA) where: Base-Base interactions energy: -22.604 where: short stacking energy: -22.604 Base-Backbone interact. energy: -0.007 local terms energy: -52.199721 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -82.567690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.567690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.567690 (E_RNA) where: Base-Base interactions energy: -34.878 where: short stacking energy: -34.161 Base-Backbone interact. energy: -0.200 local terms energy: -47.489129 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -4.610 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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -74.941188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.941188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.941188 (E_RNA) where: Base-Base interactions energy: -25.471 where: short stacking energy: -22.494 Base-Backbone interact. energy: -0.070 local terms energy: -49.400466 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -138.011635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.011635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.011635 (E_RNA) where: Base-Base interactions energy: -67.666 where: short stacking energy: -67.666 Base-Backbone interact. energy: -0.000 local terms energy: -70.345363 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -129.065176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.065176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.065176 (E_RNA) where: Base-Base interactions energy: -63.141 where: short stacking energy: -63.141 Base-Backbone interact. energy: -0.000 local terms energy: -65.924240 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -7.447 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: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -115.559433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.559433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.559433 (E_RNA) where: Base-Base interactions energy: -54.619 where: short stacking energy: -44.639 Base-Backbone interact. energy: -0.106 local terms energy: -60.834802 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -108.246211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.246211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.246211 (E_RNA) where: Base-Base interactions energy: -45.501 where: short stacking energy: -44.509 Base-Backbone interact. energy: -0.019 local terms energy: -62.725981 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -106.822218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.822218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.822218 (E_RNA) where: Base-Base interactions energy: -47.880 where: short stacking energy: -47.880 Base-Backbone interact. energy: -0.025 local terms energy: -58.917256 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -94.944566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.944566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.944566 (E_RNA) where: Base-Base interactions energy: -34.422 where: short stacking energy: -34.245 Base-Backbone interact. energy: 0.077 local terms energy: -60.600059 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -89.818202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.818202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.818202 (E_RNA) where: Base-Base interactions energy: -36.171 where: short stacking energy: -34.455 Base-Backbone interact. energy: -0.602 local terms energy: -53.044761 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -77.371852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.371852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.371852 (E_RNA) where: Base-Base interactions energy: -32.488 where: short stacking energy: -32.488 Base-Backbone interact. energy: -0.157 local terms energy: -44.727585 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -79.322599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.322599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.322599 (E_RNA) where: Base-Base interactions energy: -25.281 where: short stacking energy: -24.592 Base-Backbone interact. energy: -0.120 local terms energy: -53.921126 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -6.591 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: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -67.129739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.129739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.129739 (E_RNA) where: Base-Base interactions energy: -27.749 where: short stacking energy: -27.667 Base-Backbone interact. energy: -0.171 local terms energy: -39.209952 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -6.419 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -114.490641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.490641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.490641 (E_RNA) where: Base-Base interactions energy: -55.867 where: short stacking energy: -55.598 Base-Backbone interact. energy: -0.077 local terms energy: -58.546509 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -9.720 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: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -128.375166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.375166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.375166 (E_RNA) where: Base-Base interactions energy: -59.723 where: short stacking energy: -59.723 Base-Backbone interact. energy: -0.004 local terms energy: -68.648031 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -105.676433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.676433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.676433 (E_RNA) where: Base-Base interactions energy: -47.781 where: short stacking energy: -47.448 Base-Backbone interact. energy: 0.605 local terms energy: -58.501187 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -107.696631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.696631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.696631 (E_RNA) where: Base-Base interactions energy: -45.988 where: short stacking energy: -45.988 Base-Backbone interact. energy: -0.081 local terms energy: -61.628064 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -99.978413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.978413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.978413 (E_RNA) where: Base-Base interactions energy: -44.274 where: short stacking energy: -45.238 Base-Backbone interact. energy: -0.170 local terms energy: -55.534638 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -80.954515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.954515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.954515 (E_RNA) where: Base-Base interactions energy: -34.021 where: short stacking energy: -33.867 Base-Backbone interact. energy: -0.151 local terms energy: -46.781911 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -91.641020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.641020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.641020 (E_RNA) where: Base-Base interactions energy: -37.144 where: short stacking energy: -32.451 Base-Backbone interact. energy: -0.060 local terms energy: -54.436820 where: bonds (distance) C4'-P energy: -8.458 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -8.607 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: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -82.614722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.614722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.614722 (E_RNA) where: Base-Base interactions energy: -32.273 where: short stacking energy: -27.636 Base-Backbone interact. energy: -0.360 local terms energy: -49.981812 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -72.281514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.281514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.281514 (E_RNA) where: Base-Base interactions energy: -23.214 where: short stacking energy: -23.214 Base-Backbone interact. energy: -0.780 local terms energy: -48.287167 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -86.869448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.869448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.869448 (E_RNA) where: Base-Base interactions energy: -29.166 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.005 local terms energy: -57.698718 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -8.162 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -116.944254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.944254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.944254 (E_RNA) where: Base-Base interactions energy: -53.891 where: short stacking energy: -53.891 Base-Backbone interact. energy: -0.001 local terms energy: -63.052348 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -11.808 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -121.254711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.254711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.254711 (E_RNA) where: Base-Base interactions energy: -56.605 where: short stacking energy: -52.798 Base-Backbone interact. energy: -0.040 local terms energy: -64.609200 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -108.283739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.283739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.283739 (E_RNA) where: Base-Base interactions energy: -49.335 where: short stacking energy: -49.335 Base-Backbone interact. energy: -0.001 local terms energy: -58.948156 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -107.492373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.492373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.492373 (E_RNA) where: Base-Base interactions energy: -47.407 where: short stacking energy: -47.407 Base-Backbone interact. energy: -0.019 local terms energy: -60.066517 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -95.622531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.622531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.622531 (E_RNA) where: Base-Base interactions energy: -45.990 where: short stacking energy: -43.541 Base-Backbone interact. energy: 0.731 local terms energy: -50.363171 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -104.882566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.882566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.882566 (E_RNA) where: Base-Base interactions energy: -49.896 where: short stacking energy: -49.200 Base-Backbone interact. energy: -0.064 local terms energy: -54.922375 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -8.125 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: 141 Temperature: 1.200000 Total energy: -93.828345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.828345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.828345 (E_RNA) where: Base-Base interactions energy: -41.658 where: short stacking energy: -41.658 Base-Backbone interact. energy: -0.088 local terms energy: -52.082327 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -88.314334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.314334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.314334 (E_RNA) where: Base-Base interactions energy: -28.982 where: short stacking energy: -30.682 Base-Backbone interact. energy: -0.685 local terms energy: -58.646659 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -7.415 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: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -78.983181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.983181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.983181 (E_RNA) where: Base-Base interactions energy: -36.705 where: short stacking energy: -31.876 Base-Backbone interact. energy: -0.091 local terms energy: -42.186928 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -6.624 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -7.075 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: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -65.474809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.474809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.474809 (E_RNA) where: Base-Base interactions energy: -21.661 where: short stacking energy: -21.661 Base-Backbone interact. energy: -0.023 local terms energy: -43.791289 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -118.677533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.677533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.677533 (E_RNA) where: Base-Base interactions energy: -55.394 where: short stacking energy: -55.394 Base-Backbone interact. energy: 0.205 local terms energy: -63.488804 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -113.771005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.771005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.771005 (E_RNA) where: Base-Base interactions energy: -51.538 where: short stacking energy: -50.666 Base-Backbone interact. energy: -0.482 local terms energy: -61.751026 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -101.815299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.815299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.815299 (E_RNA) where: Base-Base interactions energy: -51.113 where: short stacking energy: -51.113 Base-Backbone interact. energy: -0.001 local terms energy: -50.700930 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -8.303 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -7.954 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: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -93.059694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.059694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.059694 (E_RNA) where: Base-Base interactions energy: -40.529 where: short stacking energy: -39.167 Base-Backbone interact. energy: -0.720 local terms energy: -51.810619 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -105.747030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.747030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.747030 (E_RNA) where: Base-Base interactions energy: -47.901 where: short stacking energy: -47.901 Base-Backbone interact. energy: -0.020 local terms energy: -57.826017 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -9.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -84.459631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.459631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.459631 (E_RNA) where: Base-Base interactions energy: -38.874 where: short stacking energy: -32.217 Base-Backbone interact. energy: 0.061 local terms energy: -45.646659 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -11.328 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -86.221641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.221641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.221641 (E_RNA) where: Base-Base interactions energy: -33.253 where: short stacking energy: -28.014 Base-Backbone interact. energy: -0.066 local terms energy: -52.902507 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -11.372 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -6.500 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: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -74.795710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.795710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.795710 (E_RNA) where: Base-Base interactions energy: -29.375 where: short stacking energy: -26.099 Base-Backbone interact. energy: 0.802 local terms energy: -46.223347 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -72.371605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.371605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.371605 (E_RNA) where: Base-Base interactions energy: -29.528 where: short stacking energy: -29.528 Base-Backbone interact. energy: -0.118 local terms energy: -42.725430 where: bonds (distance) C4'-P energy: -9.294 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -4.010 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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -70.884622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.884622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.884622 (E_RNA) where: Base-Base interactions energy: -29.688 where: short stacking energy: -29.069 Base-Backbone interact. energy: -0.070 local terms energy: -41.126794 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -7.478 flat angles P-C4'-P energy: -3.936 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -114.251057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.251057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.251057 (E_RNA) where: Base-Base interactions energy: -52.866 where: short stacking energy: -46.958 Base-Backbone interact. energy: 0.033 local terms energy: -61.418040 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -8.383 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: 143 Temperature: 0.950000 Total energy: -123.040270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.040270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.040270 (E_RNA) where: Base-Base interactions energy: -59.049 where: short stacking energy: -59.049 Base-Backbone interact. energy: -0.007 local terms energy: -63.983956 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -12.230 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -13.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -99.771799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.771799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.771799 (E_RNA) where: Base-Base interactions energy: -41.436 where: short stacking energy: -34.762 Base-Backbone interact. energy: -0.155 local terms energy: -58.181102 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -11.623 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: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -99.562105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.562105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.562105 (E_RNA) where: Base-Base interactions energy: -42.072 where: short stacking energy: -42.072 Base-Backbone interact. energy: -0.263 local terms energy: -57.226653 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -5.674 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: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -97.993065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.993065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.993065 (E_RNA) where: Base-Base interactions energy: -42.345 where: short stacking energy: -35.039 Base-Backbone interact. energy: -0.021 local terms energy: -55.627533 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -3.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -80.718899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.718899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.718899 (E_RNA) where: Base-Base interactions energy: -30.368 where: short stacking energy: -30.368 Base-Backbone interact. energy: -0.173 local terms energy: -50.177946 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -10.401 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -86.637339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.637339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.637339 (E_RNA) where: Base-Base interactions energy: -31.902 where: short stacking energy: -31.902 Base-Backbone interact. energy: -0.096 local terms energy: -54.639428 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -81.415642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.415642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.415642 (E_RNA) where: Base-Base interactions energy: -33.682 where: short stacking energy: -33.540 Base-Backbone interact. energy: -0.102 local terms energy: -47.631142 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -8.155 flat angles P-C4'-P energy: -9.312 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: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -67.842241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.842241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.842241 (E_RNA) where: Base-Base interactions energy: -29.451 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.211 local terms energy: -38.180192 where: bonds (distance) C4'-P energy: -8.888 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -6.856 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: 0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -86.801571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.801571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.801571 (E_RNA) where: Base-Base interactions energy: -31.274 where: short stacking energy: -30.722 Base-Backbone interact. energy: -0.050 local terms energy: -55.478043 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -113.136448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.136448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.136448 (E_RNA) where: Base-Base interactions energy: -55.322 where: short stacking energy: -54.156 Base-Backbone interact. energy: -0.981 local terms energy: -56.833510 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -6.654 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -118.319019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.319019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.319019 (E_RNA) where: Base-Base interactions energy: -60.813 where: short stacking energy: -60.813 Base-Backbone interact. energy: -0.039 local terms energy: -57.467017 where: bonds (distance) C4'-P energy: -9.179 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -14.876 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: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -103.749488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.749488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.749488 (E_RNA) where: Base-Base interactions energy: -47.680 where: short stacking energy: -47.680 Base-Backbone interact. energy: -0.040 local terms energy: -56.029673 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -91.194293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.194293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.194293 (E_RNA) where: Base-Base interactions energy: -34.684 where: short stacking energy: -34.596 Base-Backbone interact. energy: -0.049 local terms energy: -56.461699 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -96.802007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.802007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.802007 (E_RNA) where: Base-Base interactions energy: -40.552 where: short stacking energy: -40.552 Base-Backbone interact. energy: -0.298 local terms energy: -55.952051 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -98.535022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.535022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.535022 (E_RNA) where: Base-Base interactions energy: -46.812 where: short stacking energy: -40.228 Base-Backbone interact. energy: -0.068 local terms energy: -51.654457 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -10.432 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -88.692474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.692474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.692474 (E_RNA) where: Base-Base interactions energy: -38.520 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.072 local terms energy: -50.100371 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -7.661 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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -85.254255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.254255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.254255 (E_RNA) where: Base-Base interactions energy: -37.831 where: short stacking energy: -37.723 Base-Backbone interact. energy: -0.372 local terms energy: -47.051568 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -68.882065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.882065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.882065 (E_RNA) where: Base-Base interactions energy: -30.506 where: short stacking energy: -29.948 Base-Backbone interact. energy: 0.074 local terms energy: -38.450484 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: 1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -81.992913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.992913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.992913 (E_RNA) where: Base-Base interactions energy: -35.153 where: short stacking energy: -35.066 Base-Backbone interact. energy: -0.031 local terms energy: -46.809366 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -5.987 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: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -120.820972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.820972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.820972 (E_RNA) where: Base-Base interactions energy: -53.148 where: short stacking energy: -53.148 Base-Backbone interact. energy: -0.000 local terms energy: -67.673191 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -11.790 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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -119.901143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.901143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.901143 (E_RNA) where: Base-Base interactions energy: -61.923 where: short stacking energy: -61.923 Base-Backbone interact. energy: -0.001 local terms energy: -57.977508 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -105.227207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.227207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.227207 (E_RNA) where: Base-Base interactions energy: -45.229 where: short stacking energy: -42.720 Base-Backbone interact. energy: -1.214 local terms energy: -58.784290 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -8.310 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -99.821823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.821823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.821823 (E_RNA) where: Base-Base interactions energy: -43.048 where: short stacking energy: -39.135 Base-Backbone interact. energy: 0.444 local terms energy: -57.218161 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -84.308378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.308378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.308378 (E_RNA) where: Base-Base interactions energy: -32.993 where: short stacking energy: -32.993 Base-Backbone interact. energy: -0.065 local terms energy: -51.251139 where: bonds (distance) C4'-P energy: -9.410 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -90.841719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.841719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.841719 (E_RNA) where: Base-Base interactions energy: -34.759 where: short stacking energy: -34.759 Base-Backbone interact. energy: -0.204 local terms energy: -55.878843 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -81.139012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.139012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.139012 (E_RNA) where: Base-Base interactions energy: -29.029 where: short stacking energy: -27.095 Base-Backbone interact. energy: -0.071 local terms energy: -52.038251 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -83.395773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.395773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.395773 (E_RNA) where: Base-Base interactions energy: -41.083 where: short stacking energy: -32.087 Base-Backbone interact. energy: -0.442 local terms energy: -41.870889 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -7.888 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -73.685723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.685723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.685723 (E_RNA) where: Base-Base interactions energy: -29.858 where: short stacking energy: -28.877 Base-Backbone interact. energy: -1.544 local terms energy: -42.283635 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -9.113 flat angles C4'-P-C4' energy: -10.314 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -76.418863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.418863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.418863 (E_RNA) where: Base-Base interactions energy: -27.804 where: short stacking energy: -25.554 Base-Backbone interact. energy: -0.488 local terms energy: -48.126515 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -4.275 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -128.240797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.240797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.240797 (E_RNA) where: Base-Base interactions energy: -63.279 where: short stacking energy: -61.885 Base-Backbone interact. energy: -0.096 local terms energy: -64.865374 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -116.647462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.647462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.647462 (E_RNA) where: Base-Base interactions energy: -55.585 where: short stacking energy: -51.610 Base-Backbone interact. energy: -0.059 local terms energy: -61.003016 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -12.228 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: 146 Temperature: 1.000000 Total energy: -105.122446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.122446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.122446 (E_RNA) where: Base-Base interactions energy: -46.910 where: short stacking energy: -42.371 Base-Backbone interact. energy: -0.245 local terms energy: -57.967299 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -99.142417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.142417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.142417 (E_RNA) where: Base-Base interactions energy: -40.541 where: short stacking energy: -39.843 Base-Backbone interact. energy: -0.047 local terms energy: -58.554452 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -8.810 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: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -103.420108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.420108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.420108 (E_RNA) where: Base-Base interactions energy: -43.963 where: short stacking energy: -43.963 Base-Backbone interact. energy: -0.006 local terms energy: -59.450574 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -7.652 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -81.946243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.946243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.946243 (E_RNA) where: Base-Base interactions energy: -31.963 where: short stacking energy: -31.663 Base-Backbone interact. energy: 0.443 local terms energy: -50.426737 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -5.524 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: 146 Temperature: 1.200000 Total energy: -84.261765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.261765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.261765 (E_RNA) where: Base-Base interactions energy: -32.480 where: short stacking energy: -32.480 Base-Backbone interact. energy: -0.183 local terms energy: -51.598491 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -82.835585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.835585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.835585 (E_RNA) where: Base-Base interactions energy: -35.773 where: short stacking energy: -34.175 Base-Backbone interact. energy: 1.016 local terms energy: -48.078909 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -4.456 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: 146 Temperature: 1.300000 Total energy: -78.947306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.947306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.947306 (E_RNA) where: Base-Base interactions energy: -31.920 where: short stacking energy: -28.885 Base-Backbone interact. energy: -0.150 local terms energy: -46.877173 where: bonds (distance) C4'-P energy: -9.855 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -2.459 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: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -63.008251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.008251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.008251 (E_RNA) where: Base-Base interactions energy: -18.243 where: short stacking energy: -15.946 Base-Backbone interact. energy: -0.470 local terms energy: -44.295146 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -129.302720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.302720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.302720 (E_RNA) where: Base-Base interactions energy: -61.348 where: short stacking energy: -60.015 Base-Backbone interact. energy: -0.000 local terms energy: -67.954283 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -14.490 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: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -116.301147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.301147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.301147 (E_RNA) where: Base-Base interactions energy: -53.934 where: short stacking energy: -50.685 Base-Backbone interact. energy: -0.015 local terms energy: -62.352546 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -10.619 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: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -124.773911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.773911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.773911 (E_RNA) where: Base-Base interactions energy: -61.498 where: short stacking energy: -51.774 Base-Backbone interact. energy: -0.690 local terms energy: -62.585491 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -113.966206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.966206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.966206 (E_RNA) where: Base-Base interactions energy: -50.333 where: short stacking energy: -50.333 Base-Backbone interact. energy: -0.069 local terms energy: -63.564075 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -94.559549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.559549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.559549 (E_RNA) where: Base-Base interactions energy: -40.061 where: short stacking energy: -40.061 Base-Backbone interact. energy: -0.109 local terms energy: -54.390008 where: bonds (distance) C4'-P energy: -10.081 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -87.179026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.179026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.179026 (E_RNA) where: Base-Base interactions energy: -36.824 where: short stacking energy: -35.932 Base-Backbone interact. energy: -0.003 local terms energy: -50.352285 where: bonds (distance) C4'-P energy: -9.522 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -91.163680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.163680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.163680 (E_RNA) where: Base-Base interactions energy: -35.374 where: short stacking energy: -35.374 Base-Backbone interact. energy: -0.001 local terms energy: -55.788701 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -11.153 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -7.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -73.149495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.149495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.149495 (E_RNA) where: Base-Base interactions energy: -29.555 where: short stacking energy: -29.555 Base-Backbone interact. energy: -0.383 local terms energy: -43.212323 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -10.157 flat angles C4'-P-C4' energy: -9.256 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -84.324237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.324237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.324237 (E_RNA) where: Base-Base interactions energy: -32.659 where: short stacking energy: -29.532 Base-Backbone interact. energy: -0.090 local terms energy: -51.575172 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -12.043 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -3.416 tors. eta vs tors. theta energy: -8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -64.989993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.989993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.989993 (E_RNA) where: Base-Base interactions energy: -23.899 where: short stacking energy: -22.876 Base-Backbone interact. energy: -0.928 local terms energy: -40.162963 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -9.935 flat angles C4'-P-C4' energy: -8.453 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: 0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -129.455016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.455016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.455016 (E_RNA) where: Base-Base interactions energy: -58.152 where: short stacking energy: -53.826 Base-Backbone interact. energy: -0.000 local terms energy: -71.302488 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -125.563011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.563011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.563011 (E_RNA) where: Base-Base interactions energy: -62.987 where: short stacking energy: -62.322 Base-Backbone interact. energy: -0.024 local terms energy: -62.552013 where: bonds (distance) C4'-P energy: -8.582 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -16.432 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -125.945184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.945184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.945184 (E_RNA) where: Base-Base interactions energy: -66.317 where: short stacking energy: -65.756 Base-Backbone interact. energy: -0.103 local terms energy: -59.524569 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -8.005 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -107.418900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.418900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.418900 (E_RNA) where: Base-Base interactions energy: -47.494 where: short stacking energy: -41.994 Base-Backbone interact. energy: 1.117 local terms energy: -61.041922 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -10.214 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: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -96.102552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.102552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.102552 (E_RNA) where: Base-Base interactions energy: -34.562 where: short stacking energy: -34.562 Base-Backbone interact. energy: -0.339 local terms energy: -61.201935 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -85.484050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.484050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.484050 (E_RNA) where: Base-Base interactions energy: -33.676 where: short stacking energy: -32.661 Base-Backbone interact. energy: 0.314 local terms energy: -52.121858 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -3.396 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: 148 Temperature: 1.200000 Total energy: -78.843814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.843814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.843814 (E_RNA) where: Base-Base interactions energy: -34.795 where: short stacking energy: -31.929 Base-Backbone interact. energy: -0.185 local terms energy: -43.863498 where: bonds (distance) C4'-P energy: -7.875 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -4.038 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: 148 Temperature: 1.250000 Total energy: -87.940034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.940034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.940034 (E_RNA) where: Base-Base interactions energy: -33.687 where: short stacking energy: -32.946 Base-Backbone interact. energy: -0.026 local terms energy: -54.227306 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -3.102 tors. eta vs tors. theta energy: -7.699 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: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -77.620163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.620163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.620163 (E_RNA) where: Base-Base interactions energy: -27.175 where: short stacking energy: -27.175 Base-Backbone interact. energy: -0.003 local terms energy: -50.442079 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -76.164907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.164907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.164907 (E_RNA) where: Base-Base interactions energy: -34.761 where: short stacking energy: -33.738 Base-Backbone interact. energy: -0.165 local terms energy: -41.239555 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -7.304 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -1.545 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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -133.575473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.575473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.575473 (E_RNA) where: Base-Base interactions energy: -66.734 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.850 local terms energy: -65.990810 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -108.496574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.496574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.496574 (E_RNA) where: Base-Base interactions energy: -45.479 where: short stacking energy: -45.479 Base-Backbone interact. energy: -0.136 local terms energy: -62.881594 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -10.846 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: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -121.226734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.226734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.226734 (E_RNA) where: Base-Base interactions energy: -59.882 where: short stacking energy: -58.488 Base-Backbone interact. energy: -0.011 local terms energy: -61.333644 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -90.491511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.491511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.491511 (E_RNA) where: Base-Base interactions energy: -36.086 where: short stacking energy: -33.923 Base-Backbone interact. energy: -0.166 local terms energy: -54.238889 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -95.364129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.364129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.364129 (E_RNA) where: Base-Base interactions energy: -40.428 where: short stacking energy: -40.428 Base-Backbone interact. energy: -0.081 local terms energy: -54.855222 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -98.806876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.806876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.806876 (E_RNA) where: Base-Base interactions energy: -44.737 where: short stacking energy: -44.601 Base-Backbone interact. energy: -0.023 local terms energy: -54.046047 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -79.022721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.022721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.022721 (E_RNA) where: Base-Base interactions energy: -29.052 where: short stacking energy: -29.052 Base-Backbone interact. energy: -0.050 local terms energy: -49.921195 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -77.131850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.131850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.131850 (E_RNA) where: Base-Base interactions energy: -30.387 where: short stacking energy: -28.709 Base-Backbone interact. energy: -1.348 local terms energy: -45.397131 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: 1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -77.680726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.680726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.680726 (E_RNA) where: Base-Base interactions energy: -37.577 where: short stacking energy: -31.459 Base-Backbone interact. energy: -0.134 local terms energy: -39.970045 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -72.142742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.142742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.142742 (E_RNA) where: Base-Base interactions energy: -19.502 where: short stacking energy: -19.502 Base-Backbone interact. energy: -0.008 local terms energy: -52.632501 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -128.101657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.101657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.101657 (E_RNA) where: Base-Base interactions energy: -64.105 where: short stacking energy: -64.105 Base-Backbone interact. energy: -0.059 local terms energy: -63.937971 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -15.313 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -110.767580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.767580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.767580 (E_RNA) where: Base-Base interactions energy: -46.052 where: short stacking energy: -46.052 Base-Backbone interact. energy: -0.007 local terms energy: -64.709057 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -113.234447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.234447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.234447 (E_RNA) where: Base-Base interactions energy: -55.752 where: short stacking energy: -55.752 Base-Backbone interact. energy: -0.004 local terms energy: -57.478941 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -8.871 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -101.288097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.288097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.288097 (E_RNA) where: Base-Base interactions energy: -40.954 where: short stacking energy: -40.954 Base-Backbone interact. energy: -0.046 local terms energy: -60.288380 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -11.748 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -13.425 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: 150 Temperature: 1.100000 Total energy: -93.535231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.535231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.535231 (E_RNA) where: Base-Base interactions energy: -42.004 where: short stacking energy: -40.177 Base-Backbone interact. energy: -0.055 local terms energy: -51.475555 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -98.440419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.440419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.440419 (E_RNA) where: Base-Base interactions energy: -35.693 where: short stacking energy: -36.676 Base-Backbone interact. energy: -0.082 local terms energy: -62.665740 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -86.574516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.574516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.574516 (E_RNA) where: Base-Base interactions energy: -33.718 where: short stacking energy: -32.659 Base-Backbone interact. energy: -0.015 local terms energy: -52.841318 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -5.327 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: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -94.835788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.835788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.835788 (E_RNA) where: Base-Base interactions energy: -40.309 where: short stacking energy: -40.309 Base-Backbone interact. energy: -0.007 local terms energy: -54.519382 where: bonds (distance) C4'-P energy: -8.566 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -11.517 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: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -78.360596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.360596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.360596 (E_RNA) where: Base-Base interactions energy: -29.967 where: short stacking energy: -29.967 Base-Backbone interact. energy: -0.009 local terms energy: -48.384609 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -9.507 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -7.954 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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -69.570929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.570929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.570929 (E_RNA) where: Base-Base interactions energy: -16.880 where: short stacking energy: -16.880 Base-Backbone interact. energy: -0.281 local terms energy: -52.410436 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -10.485 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -121.352694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.352694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.352694 (E_RNA) where: Base-Base interactions energy: -54.941 where: short stacking energy: -54.803 Base-Backbone interact. energy: -0.044 local terms energy: -66.368167 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -13.920 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: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -113.992137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.992137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.992137 (E_RNA) where: Base-Base interactions energy: -49.490 where: short stacking energy: -49.490 Base-Backbone interact. energy: -0.673 local terms energy: -63.829997 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -115.137420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.137420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.137420 (E_RNA) where: Base-Base interactions energy: -56.849 where: short stacking energy: -55.485 Base-Backbone interact. energy: -0.128 local terms energy: -58.160376 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -108.955923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.955923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.955923 (E_RNA) where: Base-Base interactions energy: -47.280 where: short stacking energy: -47.280 Base-Backbone interact. energy: -0.011 local terms energy: -61.664713 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -100.789560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.789560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.789560 (E_RNA) where: Base-Base interactions energy: -43.589 where: short stacking energy: -43.413 Base-Backbone interact. energy: -1.343 local terms energy: -55.857471 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -7.774 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: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -94.575776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.575776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.575776 (E_RNA) where: Base-Base interactions energy: -40.442 where: short stacking energy: -40.050 Base-Backbone interact. energy: -0.054 local terms energy: -54.079593 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -9.314 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: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -76.189292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.189292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.189292 (E_RNA) where: Base-Base interactions energy: -26.324 where: short stacking energy: -25.523 Base-Backbone interact. energy: -0.008 local terms energy: -49.856836 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -9.335 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -76.983804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.983804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.983804 (E_RNA) where: Base-Base interactions energy: -25.262 where: short stacking energy: -25.262 Base-Backbone interact. energy: -0.114 local terms energy: -51.608466 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -79.258805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.258805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.258805 (E_RNA) where: Base-Base interactions energy: -33.863 where: short stacking energy: -32.965 Base-Backbone interact. energy: -0.954 local terms energy: -44.441028 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -73.834889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.834889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.834889 (E_RNA) where: Base-Base interactions energy: -34.161 where: short stacking energy: -31.670 Base-Backbone interact. energy: -0.245 local terms energy: -39.428891 where: bonds (distance) C4'-P energy: -6.799 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -3.269 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -119.713859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.713859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.713859 (E_RNA) where: Base-Base interactions energy: -53.755 where: short stacking energy: -53.532 Base-Backbone interact. energy: -0.001 local terms energy: -65.957762 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -9.137 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: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -121.310274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.310274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.310274 (E_RNA) where: Base-Base interactions energy: -55.118 where: short stacking energy: -55.118 Base-Backbone interact. energy: -0.002 local terms energy: -66.189565 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -98.574818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.574818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.574818 (E_RNA) where: Base-Base interactions energy: -44.341 where: short stacking energy: -44.341 Base-Backbone interact. energy: -0.096 local terms energy: -54.138062 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -116.479321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.479321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.479321 (E_RNA) where: Base-Base interactions energy: -51.314 where: short stacking energy: -51.314 Base-Backbone interact. energy: -0.091 local terms energy: -65.073896 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -101.076863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.076863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.076863 (E_RNA) where: Base-Base interactions energy: -45.190 where: short stacking energy: -45.190 Base-Backbone interact. energy: -0.040 local terms energy: -55.846399 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -9.160 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -9.894 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: 152 Temperature: 1.150000 Total energy: -99.337148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.337148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.337148 (E_RNA) where: Base-Base interactions energy: -47.628 where: short stacking energy: -42.587 Base-Backbone interact. energy: -0.136 local terms energy: -51.572977 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -6.816 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: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -82.959665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.959665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.959665 (E_RNA) where: Base-Base interactions energy: -34.378 where: short stacking energy: -31.010 Base-Backbone interact. energy: 1.769 local terms energy: -50.350409 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -83.815755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.815755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.815755 (E_RNA) where: Base-Base interactions energy: -31.815 where: short stacking energy: -31.530 Base-Backbone interact. energy: -0.169 local terms energy: -51.831456 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -6.332 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -83.895395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.895395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.895395 (E_RNA) where: Base-Base interactions energy: -26.603 where: short stacking energy: -26.603 Base-Backbone interact. energy: -0.077 local terms energy: -57.215217 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -3.809 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: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -80.264228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.264228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.264228 (E_RNA) where: Base-Base interactions energy: -30.232 where: short stacking energy: -30.000 Base-Backbone interact. energy: -0.071 local terms energy: -49.961386 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -4.585 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -117.298792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.298792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.298792 (E_RNA) where: Base-Base interactions energy: -54.147 where: short stacking energy: -54.147 Base-Backbone interact. energy: -0.636 local terms energy: -62.516272 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -11.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -111.932671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.932671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.932671 (E_RNA) where: Base-Base interactions energy: -47.843 where: short stacking energy: -47.843 Base-Backbone interact. energy: -0.098 local terms energy: -63.991109 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -100.042709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.042709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.042709 (E_RNA) where: Base-Base interactions energy: -42.474 where: short stacking energy: -40.122 Base-Backbone interact. energy: -0.303 local terms energy: -57.266127 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -7.292 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: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -96.350338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.350338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.350338 (E_RNA) where: Base-Base interactions energy: -46.998 where: short stacking energy: -37.251 Base-Backbone interact. energy: -0.319 local terms energy: -49.032431 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -7.865 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -101.319071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.319071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.319071 (E_RNA) where: Base-Base interactions energy: -44.088 where: short stacking energy: -42.149 Base-Backbone interact. energy: -0.102 local terms energy: -57.128764 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -96.412918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.412918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.412918 (E_RNA) where: Base-Base interactions energy: -42.835 where: short stacking energy: -41.041 Base-Backbone interact. energy: -0.024 local terms energy: -53.554508 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -93.112606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.112606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.112606 (E_RNA) where: Base-Base interactions energy: -38.858 where: short stacking energy: -38.858 Base-Backbone interact. energy: -0.005 local terms energy: -54.249740 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -75.906015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.906015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.906015 (E_RNA) where: Base-Base interactions energy: -27.315 where: short stacking energy: -26.143 Base-Backbone interact. energy: -0.183 local terms energy: -48.408041 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -10.206 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -3.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -80.149917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.149917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.149917 (E_RNA) where: Base-Base interactions energy: -34.003 where: short stacking energy: -34.003 Base-Backbone interact. energy: -0.855 local terms energy: -45.291771 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -9.149 flat angles P-C4'-P energy: -9.561 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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -65.341976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.341976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.341976 (E_RNA) where: Base-Base interactions energy: -27.614 where: short stacking energy: -24.159 Base-Backbone interact. energy: -0.794 local terms energy: -36.934225 where: bonds (distance) C4'-P energy: -5.160 bonds (distance) P-C4' energy: -11.095 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -122.397394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.397394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.397394 (E_RNA) where: Base-Base interactions energy: -53.615 where: short stacking energy: -53.615 Base-Backbone interact. energy: -0.135 local terms energy: -68.647705 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -119.998194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.998194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.998194 (E_RNA) where: Base-Base interactions energy: -53.103 where: short stacking energy: -53.103 Base-Backbone interact. energy: -0.004 local terms energy: -66.891279 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -96.541347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.541347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.541347 (E_RNA) where: Base-Base interactions energy: -41.427 where: short stacking energy: -38.303 Base-Backbone interact. energy: -0.073 local terms energy: -55.042068 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -4.934 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -9.165 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: 154 Temperature: 1.050000 Total energy: -91.173905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.173905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.173905 (E_RNA) where: Base-Base interactions energy: -38.171 where: short stacking energy: -34.161 Base-Backbone interact. energy: -0.336 local terms energy: -52.667055 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -105.481590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.481590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.481590 (E_RNA) where: Base-Base interactions energy: -45.714 where: short stacking energy: -45.714 Base-Backbone interact. energy: -0.275 local terms energy: -59.492974 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -89.700939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.700939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.700939 (E_RNA) where: Base-Base interactions energy: -35.311 where: short stacking energy: -33.072 Base-Backbone interact. energy: 1.933 local terms energy: -56.323694 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -7.935 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: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -95.474570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.474570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.474570 (E_RNA) where: Base-Base interactions energy: -38.484 where: short stacking energy: -38.484 Base-Backbone interact. energy: -0.100 local terms energy: -56.890648 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -9.782 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: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -78.725213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.725213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.725213 (E_RNA) where: Base-Base interactions energy: -31.052 where: short stacking energy: -30.833 Base-Backbone interact. energy: -0.052 local terms energy: -47.621438 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -9.452 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -85.370527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.370527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.370527 (E_RNA) where: Base-Base interactions energy: -30.769 where: short stacking energy: -30.769 Base-Backbone interact. energy: -0.086 local terms energy: -54.515196 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -8.145 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -86.698797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.698797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.698797 (E_RNA) where: Base-Base interactions energy: -31.653 where: short stacking energy: -23.585 Base-Backbone interact. energy: -1.005 local terms energy: -54.041073 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -9.170 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -114.462235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.462235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.462235 (E_RNA) where: Base-Base interactions energy: -51.967 where: short stacking energy: -51.790 Base-Backbone interact. energy: -0.000 local terms energy: -62.494650 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -123.990116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.990116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.990116 (E_RNA) where: Base-Base interactions energy: -57.835 where: short stacking energy: -57.835 Base-Backbone interact. energy: -0.173 local terms energy: -65.981782 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -12.439 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: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -96.714879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.714879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.714879 (E_RNA) where: Base-Base interactions energy: -41.386 where: short stacking energy: -37.962 Base-Backbone interact. energy: -0.048 local terms energy: -55.280483 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -7.029 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -95.911019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.911019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.911019 (E_RNA) where: Base-Base interactions energy: -42.395 where: short stacking energy: -40.878 Base-Backbone interact. energy: -0.067 local terms energy: -53.449632 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -102.891559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.891559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.891559 (E_RNA) where: Base-Base interactions energy: -47.558 where: short stacking energy: -46.323 Base-Backbone interact. energy: -0.003 local terms energy: -55.330426 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -92.656622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.656622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.656622 (E_RNA) where: Base-Base interactions energy: -36.949 where: short stacking energy: -36.949 Base-Backbone interact. energy: -0.005 local terms energy: -55.703242 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -80.950411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.950411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.950411 (E_RNA) where: Base-Base interactions energy: -36.323 where: short stacking energy: -34.887 Base-Backbone interact. energy: 0.886 local terms energy: -45.513298 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -91.610935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.610935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.610935 (E_RNA) where: Base-Base interactions energy: -41.916 where: short stacking energy: -40.552 Base-Backbone interact. energy: 0.360 local terms energy: -50.054672 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -6.706 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -10.852 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -75.855761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.855761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.855761 (E_RNA) where: Base-Base interactions energy: -27.302 where: short stacking energy: -22.109 Base-Backbone interact. energy: -0.200 local terms energy: -48.354608 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -10.531 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -2.070 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: 155 Temperature: 1.350000 Total energy: -70.431618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.431618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.431618 (E_RNA) where: Base-Base interactions energy: -27.907 where: short stacking energy: -25.909 Base-Backbone interact. energy: -0.107 local terms energy: -42.417269 where: bonds (distance) C4'-P energy: -5.888 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -124.392631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.392631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.392631 (E_RNA) where: Base-Base interactions energy: -61.954 where: short stacking energy: -61.954 Base-Backbone interact. energy: -0.029 local terms energy: -62.410216 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -120.427090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.427090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.427090 (E_RNA) where: Base-Base interactions energy: -50.902 where: short stacking energy: -48.264 Base-Backbone interact. energy: -0.579 local terms energy: -68.946505 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -14.138 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: 156 Temperature: 1.000000 Total energy: -105.521541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.521541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.521541 (E_RNA) where: Base-Base interactions energy: -51.057 where: short stacking energy: -48.169 Base-Backbone interact. energy: -0.119 local terms energy: -54.346142 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -10.704 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -96.398933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.398933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.398933 (E_RNA) where: Base-Base interactions energy: -41.504 where: short stacking energy: -39.738 Base-Backbone interact. energy: -0.084 local terms energy: -54.811763 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -7.994 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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -91.384855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.384855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.384855 (E_RNA) where: Base-Base interactions energy: -37.350 where: short stacking energy: -37.350 Base-Backbone interact. energy: -0.066 local terms energy: -53.968100 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -96.109627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.109627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.109627 (E_RNA) where: Base-Base interactions energy: -43.573 where: short stacking energy: -36.279 Base-Backbone interact. energy: 0.322 local terms energy: -52.858709 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -11.622 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -82.399079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.399079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.399079 (E_RNA) where: Base-Base interactions energy: -38.369 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.312 local terms energy: -43.717556 where: bonds (distance) C4'-P energy: -7.651 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -84.029460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.029460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.029460 (E_RNA) where: Base-Base interactions energy: -34.232 where: short stacking energy: -34.232 Base-Backbone interact. energy: -0.450 local terms energy: -49.347921 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -5.589 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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -68.957915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.957915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.957915 (E_RNA) where: Base-Base interactions energy: -27.177 where: short stacking energy: -25.685 Base-Backbone interact. energy: -0.663 local terms energy: -41.117092 where: bonds (distance) C4'-P energy: -7.868 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -3.216 tors. eta vs tors. theta energy: -2.985 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: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -74.700886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.700886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.700886 (E_RNA) where: Base-Base interactions energy: -25.846 where: short stacking energy: -24.914 Base-Backbone interact. energy: -0.265 local terms energy: -48.589717 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -3.427 tors. eta vs tors. theta energy: -5.879 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: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -130.524422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.524422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.524422 (E_RNA) where: Base-Base interactions energy: -60.907 where: short stacking energy: -60.907 Base-Backbone interact. energy: -0.001 local terms energy: -69.615806 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -122.523296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.523296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.523296 (E_RNA) where: Base-Base interactions energy: -58.305 where: short stacking energy: -58.305 Base-Backbone interact. energy: -0.381 local terms energy: -63.837625 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -11.616 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -12.651 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -107.211443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.211443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.211443 (E_RNA) where: Base-Base interactions energy: -45.079 where: short stacking energy: -40.769 Base-Backbone interact. energy: -0.464 local terms energy: -61.667948 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -114.540172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.540172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.540172 (E_RNA) where: Base-Base interactions energy: -53.976 where: short stacking energy: -53.884 Base-Backbone interact. energy: -0.023 local terms energy: -60.540971 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -110.506406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.506406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.506406 (E_RNA) where: Base-Base interactions energy: -48.512 where: short stacking energy: -48.512 Base-Backbone interact. energy: -0.000 local terms energy: -61.994519 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -12.917 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: 157 Temperature: 1.150000 Total energy: -91.941639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.941639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.941639 (E_RNA) where: Base-Base interactions energy: -43.741 where: short stacking energy: -43.741 Base-Backbone interact. energy: -0.025 local terms energy: -48.175316 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -8.696 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -9.529 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -94.774030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.774030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.774030 (E_RNA) where: Base-Base interactions energy: -40.590 where: short stacking energy: -40.590 Base-Backbone interact. energy: -0.021 local terms energy: -54.163110 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -8.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -81.155768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.155768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.155768 (E_RNA) where: Base-Base interactions energy: -34.015 where: short stacking energy: -30.637 Base-Backbone interact. energy: -0.153 local terms energy: -46.987539 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -4.425 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -72.082498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.082498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.082498 (E_RNA) where: Base-Base interactions energy: -19.357 where: short stacking energy: -19.357 Base-Backbone interact. energy: -0.139 local terms energy: -52.586242 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -76.115577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.115577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.115577 (E_RNA) where: Base-Base interactions energy: -36.322 where: short stacking energy: -29.357 Base-Backbone interact. energy: -0.882 local terms energy: -38.911480 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -3.961 tors. eta vs tors. theta energy: 0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -125.198074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.198074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.198074 (E_RNA) where: Base-Base interactions energy: -54.889 where: short stacking energy: -54.889 Base-Backbone interact. energy: -0.000 local terms energy: -70.309497 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -17.793 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: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -112.808033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.808033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.808033 (E_RNA) where: Base-Base interactions energy: -44.082 where: short stacking energy: -40.599 Base-Backbone interact. energy: -0.300 local terms energy: -68.426217 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -12.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -103.826224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.826224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.826224 (E_RNA) where: Base-Base interactions energy: -46.461 where: short stacking energy: -43.320 Base-Backbone interact. energy: -0.022 local terms energy: -57.342952 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -10.213 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: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -109.214428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.214428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.214428 (E_RNA) where: Base-Base interactions energy: -48.683 where: short stacking energy: -45.831 Base-Backbone interact. energy: 1.512 local terms energy: -62.042962 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -99.179816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.179816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.179816 (E_RNA) where: Base-Base interactions energy: -44.429 where: short stacking energy: -43.791 Base-Backbone interact. energy: -0.070 local terms energy: -54.681506 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -85.248784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.248784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.248784 (E_RNA) where: Base-Base interactions energy: -33.354 where: short stacking energy: -33.354 Base-Backbone interact. energy: -0.052 local terms energy: -51.842879 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -6.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -77.460177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.460177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.460177 (E_RNA) where: Base-Base interactions energy: -29.169 where: short stacking energy: -29.169 Base-Backbone interact. energy: -0.026 local terms energy: -48.265480 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -78.909582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.909582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.909582 (E_RNA) where: Base-Base interactions energy: -29.294 where: short stacking energy: -29.294 Base-Backbone interact. energy: -0.148 local terms energy: -49.468170 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -69.150683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.150683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.150683 (E_RNA) where: Base-Base interactions energy: -26.531 where: short stacking energy: -26.531 Base-Backbone interact. energy: -0.228 local terms energy: -42.391314 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -8.980 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -74.701056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.701056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.701056 (E_RNA) where: Base-Base interactions energy: -25.329 where: short stacking energy: -25.329 Base-Backbone interact. energy: -0.071 local terms energy: -49.301236 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -4.960 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -124.348953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.348953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.348953 (E_RNA) where: Base-Base interactions energy: -58.568 where: short stacking energy: -56.796 Base-Backbone interact. energy: -0.181 local terms energy: -65.600670 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -121.769075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.769075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.769075 (E_RNA) where: Base-Base interactions energy: -53.975 where: short stacking energy: -53.806 Base-Backbone interact. energy: -0.000 local terms energy: -67.793591 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -15.006 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: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -98.485948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.485948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.485948 (E_RNA) where: Base-Base interactions energy: -37.836 where: short stacking energy: -37.836 Base-Backbone interact. energy: -0.205 local terms energy: -60.445230 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -101.507260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.507260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.507260 (E_RNA) where: Base-Base interactions energy: -43.670 where: short stacking energy: -43.670 Base-Backbone interact. energy: -0.061 local terms energy: -57.775749 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -7.258 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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -103.779679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.779679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.779679 (E_RNA) where: Base-Base interactions energy: -48.132 where: short stacking energy: -43.662 Base-Backbone interact. energy: -0.079 local terms energy: -55.568647 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -10.019 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -11.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -88.302216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.302216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.302216 (E_RNA) where: Base-Base interactions energy: -31.016 where: short stacking energy: -30.705 Base-Backbone interact. energy: 0.048 local terms energy: -57.334416 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -9.211 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: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -77.788777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.788777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.788777 (E_RNA) where: Base-Base interactions energy: -30.425 where: short stacking energy: -27.795 Base-Backbone interact. energy: 0.257 local terms energy: -47.620740 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -70.565175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.565175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.565175 (E_RNA) where: Base-Base interactions energy: -32.831 where: short stacking energy: -27.663 Base-Backbone interact. energy: -0.634 local terms energy: -37.100916 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -10.252 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -72.670469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.670469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.670469 (E_RNA) where: Base-Base interactions energy: -18.616 where: short stacking energy: -18.590 Base-Backbone interact. energy: -0.114 local terms energy: -53.940731 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -0.335 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: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -66.741710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.741710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.741710 (E_RNA) where: Base-Base interactions energy: -32.523 where: short stacking energy: -24.504 Base-Backbone interact. energy: -0.253 local terms energy: -33.965014 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -4.410 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -121.670010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.670010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.670010 (E_RNA) where: Base-Base interactions energy: -54.024 where: short stacking energy: -49.768 Base-Backbone interact. energy: -1.249 local terms energy: -66.397592 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -110.350290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.350290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.350290 (E_RNA) where: Base-Base interactions energy: -45.731 where: short stacking energy: -45.731 Base-Backbone interact. energy: -0.001 local terms energy: -64.618831 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -103.779055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.779055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.779055 (E_RNA) where: Base-Base interactions energy: -45.233 where: short stacking energy: -42.927 Base-Backbone interact. energy: -0.068 local terms energy: -58.478197 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -95.082859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.082859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.082859 (E_RNA) where: Base-Base interactions energy: -45.675 where: short stacking energy: -45.395 Base-Backbone interact. energy: -0.164 local terms energy: -49.243930 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -88.803052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.803052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.803052 (E_RNA) where: Base-Base interactions energy: -37.606 where: short stacking energy: -37.606 Base-Backbone interact. energy: -0.025 local terms energy: -51.172153 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -4.305 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -89.296030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.296030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.296030 (E_RNA) where: Base-Base interactions energy: -31.373 where: short stacking energy: -31.373 Base-Backbone interact. energy: -0.002 local terms energy: -57.920407 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -83.777591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.777591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.777591 (E_RNA) where: Base-Base interactions energy: -44.026 where: short stacking energy: -39.071 Base-Backbone interact. energy: -0.046 local terms energy: -39.705536 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -1.856 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -76.914593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.914593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.914593 (E_RNA) where: Base-Base interactions energy: -27.179 where: short stacking energy: -25.857 Base-Backbone interact. energy: -0.354 local terms energy: -49.382292 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -71.451701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.451701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.451701 (E_RNA) where: Base-Base interactions energy: -26.273 where: short stacking energy: -20.962 Base-Backbone interact. energy: -0.086 local terms energy: -45.092574 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -3.067 tors. eta vs tors. theta energy: -3.869 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -73.387473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.387473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.387473 (E_RNA) where: Base-Base interactions energy: -21.999 where: short stacking energy: -21.999 Base-Backbone interact. energy: -0.240 local terms energy: -51.148543 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -9.861 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -6.220 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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -112.354634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.354634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.354634 (E_RNA) where: Base-Base interactions energy: -54.417 where: short stacking energy: -53.847 Base-Backbone interact. energy: -0.001 local terms energy: -57.936894 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -10.057 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: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -122.824676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.824676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.824676 (E_RNA) where: Base-Base interactions energy: -57.037 where: short stacking energy: -57.037 Base-Backbone interact. energy: -0.010 local terms energy: -65.777689 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -108.058118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.058118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.058118 (E_RNA) where: Base-Base interactions energy: -51.541 where: short stacking energy: -49.183 Base-Backbone interact. energy: -0.175 local terms energy: -56.342083 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -10.792 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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -107.938262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.938262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.938262 (E_RNA) where: Base-Base interactions energy: -47.841 where: short stacking energy: -47.841 Base-Backbone interact. energy: -0.013 local terms energy: -60.083712 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -10.832 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -11.852 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -91.005078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.005078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.005078 (E_RNA) where: Base-Base interactions energy: -42.148 where: short stacking energy: -40.400 Base-Backbone interact. energy: -0.064 local terms energy: -48.792172 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -2.834 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -106.140295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.140295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.140295 (E_RNA) where: Base-Base interactions energy: -50.374 where: short stacking energy: -50.374 Base-Backbone interact. energy: -0.011 local terms energy: -55.755002 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -10.681 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: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -96.650249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.650249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.650249 (E_RNA) where: Base-Base interactions energy: -36.631 where: short stacking energy: -36.631 Base-Backbone interact. energy: 0.781 local terms energy: -60.799938 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -76.801907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.801907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.801907 (E_RNA) where: Base-Base interactions energy: -38.433 where: short stacking energy: -32.399 Base-Backbone interact. energy: -0.095 local terms energy: -38.274022 where: bonds (distance) C4'-P energy: -6.322 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: 0.798 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -74.670396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.670396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.670396 (E_RNA) where: Base-Base interactions energy: -28.776 where: short stacking energy: -21.453 Base-Backbone interact. energy: -0.181 local terms energy: -45.712913 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -9.501 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -71.984011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.984011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.984011 (E_RNA) where: Base-Base interactions energy: -32.227 where: short stacking energy: -31.282 Base-Backbone interact. energy: 1.118 local terms energy: -40.875274 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -9.204 flat angles P-C4'-P energy: -3.694 tors. eta vs tors. theta energy: -0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -129.188214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.188214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.188214 (E_RNA) where: Base-Base interactions energy: -59.662 where: short stacking energy: -59.662 Base-Backbone interact. energy: -0.000 local terms energy: -69.525529 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -10.098 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: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -126.871362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.871362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.871362 (E_RNA) where: Base-Base interactions energy: -58.496 where: short stacking energy: -58.496 Base-Backbone interact. energy: -0.065 local terms energy: -68.310018 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -11.832 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: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -102.598537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.598537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.598537 (E_RNA) where: Base-Base interactions energy: -45.241 where: short stacking energy: -39.949 Base-Backbone interact. energy: -0.406 local terms energy: -56.952458 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -8.778 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -99.801656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.801656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.801656 (E_RNA) where: Base-Base interactions energy: -50.579 where: short stacking energy: -49.143 Base-Backbone interact. energy: -0.049 local terms energy: -49.173202 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -2.640 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -100.997707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.997707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.997707 (E_RNA) where: Base-Base interactions energy: -43.128 where: short stacking energy: -43.128 Base-Backbone interact. energy: 0.300 local terms energy: -58.169862 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -10.553 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -80.118871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.118871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.118871 (E_RNA) where: Base-Base interactions energy: -38.806 where: short stacking energy: -28.108 Base-Backbone interact. energy: -0.370 local terms energy: -40.942929 where: bonds (distance) C4'-P energy: -10.590 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -75.891807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.891807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.891807 (E_RNA) where: Base-Base interactions energy: -27.522 where: short stacking energy: -27.522 Base-Backbone interact. energy: -0.036 local terms energy: -48.334103 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -3.274 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -88.662915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.662915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.662915 (E_RNA) where: Base-Base interactions energy: -35.700 where: short stacking energy: -35.700 Base-Backbone interact. energy: 0.616 local terms energy: -53.578738 where: bonds (distance) C4'-P energy: -9.550 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -8.411 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: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -71.340742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.340742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.340742 (E_RNA) where: Base-Base interactions energy: -30.155 where: short stacking energy: -29.390 Base-Backbone interact. energy: -0.080 local terms energy: -41.105459 where: bonds (distance) C4'-P energy: -8.388 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: 0.148 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -70.635751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.635751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.635751 (E_RNA) where: Base-Base interactions energy: -31.018 where: short stacking energy: -30.590 Base-Backbone interact. energy: 0.662 local terms energy: -40.279845 where: bonds (distance) C4'-P energy: -9.393 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -3.451 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -132.366633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.366633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.366633 (E_RNA) where: Base-Base interactions energy: -66.816 where: short stacking energy: -66.816 Base-Backbone interact. energy: -0.000 local terms energy: -65.550379 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -16.313 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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -105.263081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.263081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.263081 (E_RNA) where: Base-Base interactions energy: -45.535 where: short stacking energy: -45.535 Base-Backbone interact. energy: -0.061 local terms energy: -59.667082 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -107.870052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.870052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.870052 (E_RNA) where: Base-Base interactions energy: -48.945 where: short stacking energy: -42.226 Base-Backbone interact. energy: -0.101 local terms energy: -58.823629 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -12.084 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: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -126.605815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.605815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.605815 (E_RNA) where: Base-Base interactions energy: -63.288 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.006 local terms energy: -63.311446 where: bonds (distance) C4'-P energy: -9.016 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -16.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -94.674558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.674558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.674558 (E_RNA) where: Base-Base interactions energy: -39.247 where: short stacking energy: -38.082 Base-Backbone interact. energy: 0.836 local terms energy: -56.264318 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -10.854 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -84.713969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.713969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.713969 (E_RNA) where: Base-Base interactions energy: -39.697 where: short stacking energy: -36.296 Base-Backbone interact. energy: -0.706 local terms energy: -44.311094 where: bonds (distance) C4'-P energy: -1.164 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -79.075502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.075502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.075502 (E_RNA) where: Base-Base interactions energy: -30.442 where: short stacking energy: -27.481 Base-Backbone interact. energy: -0.182 local terms energy: -48.451409 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -88.126081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.126081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.126081 (E_RNA) where: Base-Base interactions energy: -41.322 where: short stacking energy: -41.322 Base-Backbone interact. energy: -0.004 local terms energy: -46.799557 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -9.283 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -4.670 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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -74.121145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.121145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.121145 (E_RNA) where: Base-Base interactions energy: -23.441 where: short stacking energy: -23.441 Base-Backbone interact. energy: -0.614 local terms energy: -50.065925 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -11.416 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -3.504 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: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -75.047652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.047652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.047652 (E_RNA) where: Base-Base interactions energy: -27.047 where: short stacking energy: -22.353 Base-Backbone interact. energy: -0.377 local terms energy: -47.623007 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -126.096001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.096001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.096001 (E_RNA) where: Base-Base interactions energy: -57.868 where: short stacking energy: -57.868 Base-Backbone interact. energy: -0.026 local terms energy: -68.202110 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -109.534077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.534077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.534077 (E_RNA) where: Base-Base interactions energy: -47.357 where: short stacking energy: -47.357 Base-Backbone interact. energy: -0.094 local terms energy: -62.082248 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -127.831096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.831096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.831096 (E_RNA) where: Base-Base interactions energy: -58.317 where: short stacking energy: -56.631 Base-Backbone interact. energy: -0.000 local terms energy: -69.513956 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -9.826 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: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -103.897769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.897769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.897769 (E_RNA) where: Base-Base interactions energy: -45.596 where: short stacking energy: -42.607 Base-Backbone interact. energy: -0.102 local terms energy: -58.199792 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -89.284822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.284822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.284822 (E_RNA) where: Base-Base interactions energy: -37.344 where: short stacking energy: -33.595 Base-Backbone interact. energy: -0.063 local terms energy: -51.877983 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -8.696 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -10.518 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -83.762995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.762995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.762995 (E_RNA) where: Base-Base interactions energy: -27.736 where: short stacking energy: -27.094 Base-Backbone interact. energy: -0.027 local terms energy: -56.000122 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -1.590 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -79.990427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.990427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.990427 (E_RNA) where: Base-Base interactions energy: -29.577 where: short stacking energy: -29.577 Base-Backbone interact. energy: 0.344 local terms energy: -50.757169 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -7.747 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: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -81.666921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.666921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.666921 (E_RNA) where: Base-Base interactions energy: -33.137 where: short stacking energy: -29.239 Base-Backbone interact. energy: -0.079 local terms energy: -48.451203 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -7.015 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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -72.836597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.836597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.836597 (E_RNA) where: Base-Base interactions energy: -28.141 where: short stacking energy: -24.509 Base-Backbone interact. energy: -0.236 local terms energy: -44.458983 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -71.013513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.013513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.013513 (E_RNA) where: Base-Base interactions energy: -28.324 where: short stacking energy: -28.324 Base-Backbone interact. energy: -0.036 local terms energy: -42.653766 where: bonds (distance) C4'-P energy: -10.229 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -11.153 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -121.655140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.655140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.655140 (E_RNA) where: Base-Base interactions energy: -57.337 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.056 local terms energy: -64.261685 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -110.133105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.133105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.133105 (E_RNA) where: Base-Base interactions energy: -49.356 where: short stacking energy: -49.656 Base-Backbone interact. energy: -0.600 local terms energy: -60.177125 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -125.452791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.452791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.452791 (E_RNA) where: Base-Base interactions energy: -62.714 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.001 local terms energy: -62.737520 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -104.675733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.675733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.675733 (E_RNA) where: Base-Base interactions energy: -46.377 where: short stacking energy: -46.377 Base-Backbone interact. energy: -0.227 local terms energy: -58.071720 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -10.084 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -96.658770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.658770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.658770 (E_RNA) where: Base-Base interactions energy: -47.994 where: short stacking energy: -39.468 Base-Backbone interact. energy: -0.352 local terms energy: -48.313127 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -11.224 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -94.377999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.377999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.377999 (E_RNA) where: Base-Base interactions energy: -41.652 where: short stacking energy: -40.535 Base-Backbone interact. energy: -0.723 local terms energy: -52.002500 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -83.404315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.404315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.404315 (E_RNA) where: Base-Base interactions energy: -36.694 where: short stacking energy: -34.575 Base-Backbone interact. energy: -0.162 local terms energy: -46.548424 where: bonds (distance) C4'-P energy: -5.663 bonds (distance) P-C4' energy: -7.922 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -9.785 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: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -74.067478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.067478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.067478 (E_RNA) where: Base-Base interactions energy: -29.009 where: short stacking energy: -27.149 Base-Backbone interact. energy: -0.101 local terms energy: -44.957761 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -5.775 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -4.495 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: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -77.443061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.443061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.443061 (E_RNA) where: Base-Base interactions energy: -37.729 where: short stacking energy: -37.729 Base-Backbone interact. energy: 0.053 local terms energy: -39.767950 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -6.225 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -5.543 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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -64.309221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.309221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.309221 (E_RNA) where: Base-Base interactions energy: -23.198 where: short stacking energy: -23.198 Base-Backbone interact. energy: -0.030 local terms energy: -41.081135 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: 0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -120.844188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.844188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.844188 (E_RNA) where: Base-Base interactions energy: -56.120 where: short stacking energy: -56.120 Base-Backbone interact. energy: -0.052 local terms energy: -64.671891 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -106.444501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.444501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.444501 (E_RNA) where: Base-Base interactions energy: -51.246 where: short stacking energy: -50.148 Base-Backbone interact. energy: -0.199 local terms energy: -54.999672 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -9.892 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -109.343102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.343102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.343102 (E_RNA) where: Base-Base interactions energy: -49.223 where: short stacking energy: -46.190 Base-Backbone interact. energy: -0.014 local terms energy: -60.106075 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -11.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -106.189598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.189598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.189598 (E_RNA) where: Base-Base interactions energy: -44.953 where: short stacking energy: -41.148 Base-Backbone interact. energy: -0.146 local terms energy: -61.090621 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -12.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -83.166837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.166837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.166837 (E_RNA) where: Base-Base interactions energy: -34.573 where: short stacking energy: -34.573 Base-Backbone interact. energy: -0.088 local terms energy: -48.505560 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -2.416 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -102.036880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.036880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.036880 (E_RNA) where: Base-Base interactions energy: -41.731 where: short stacking energy: -36.809 Base-Backbone interact. energy: -0.140 local terms energy: -60.166755 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -10.407 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -90.750820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.750820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.750820 (E_RNA) where: Base-Base interactions energy: -35.883 where: short stacking energy: -28.894 Base-Backbone interact. energy: -1.557 local terms energy: -53.310469 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -73.402105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.402105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.402105 (E_RNA) where: Base-Base interactions energy: -27.282 where: short stacking energy: -26.302 Base-Backbone interact. energy: -0.124 local terms energy: -45.996370 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -77.969652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.969652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.969652 (E_RNA) where: Base-Base interactions energy: -35.628 where: short stacking energy: -31.390 Base-Backbone interact. energy: -0.011 local terms energy: -42.330974 where: bonds (distance) C4'-P energy: -3.223 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -9.034 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -79.629444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.629444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.629444 (E_RNA) where: Base-Base interactions energy: -41.851 where: short stacking energy: -41.851 Base-Backbone interact. energy: 0.681 local terms energy: -38.459003 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -8.786 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -6.899 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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -116.090962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.090962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.090962 (E_RNA) where: Base-Base interactions energy: -56.926 where: short stacking energy: -56.926 Base-Backbone interact. energy: -0.084 local terms energy: -59.081024 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -124.460263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.460263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.460263 (E_RNA) where: Base-Base interactions energy: -62.075 where: short stacking energy: -62.075 Base-Backbone interact. energy: -0.008 local terms energy: -62.376647 where: bonds (distance) C4'-P energy: -9.058 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -12.651 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: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -110.616729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.616729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.616729 (E_RNA) where: Base-Base interactions energy: -47.207 where: short stacking energy: -46.631 Base-Backbone interact. energy: -0.002 local terms energy: -63.407322 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -15.576 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: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -98.501675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.501675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.501675 (E_RNA) where: Base-Base interactions energy: -44.628 where: short stacking energy: -44.004 Base-Backbone interact. energy: -0.178 local terms energy: -53.695538 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -102.791599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.791599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.791599 (E_RNA) where: Base-Base interactions energy: -51.510 where: short stacking energy: -49.054 Base-Backbone interact. energy: -0.334 local terms energy: -50.947410 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -92.798102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.798102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.798102 (E_RNA) where: Base-Base interactions energy: -39.869 where: short stacking energy: -37.556 Base-Backbone interact. energy: -0.143 local terms energy: -52.786390 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -5.616 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: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -93.939629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.939629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.939629 (E_RNA) where: Base-Base interactions energy: -41.238 where: short stacking energy: -41.238 Base-Backbone interact. energy: -0.025 local terms energy: -52.675768 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -11.773 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: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -82.707761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.707761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.707761 (E_RNA) where: Base-Base interactions energy: -34.591 where: short stacking energy: -31.775 Base-Backbone interact. energy: -0.069 local terms energy: -48.047447 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -9.713 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -69.228261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.228261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.228261 (E_RNA) where: Base-Base interactions energy: -28.247 where: short stacking energy: -25.683 Base-Backbone interact. energy: -0.034 local terms energy: -40.946997 where: bonds (distance) C4'-P energy: -7.999 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -6.022 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: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -67.488223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.488223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.488223 (E_RNA) where: Base-Base interactions energy: -17.667 where: short stacking energy: -17.967 Base-Backbone interact. energy: 0.039 local terms energy: -49.860890 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -123.060052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.060052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.060052 (E_RNA) where: Base-Base interactions energy: -54.871 where: short stacking energy: -54.871 Base-Backbone interact. energy: -0.086 local terms energy: -68.102961 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -116.553644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.553644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.553644 (E_RNA) where: Base-Base interactions energy: -52.613 where: short stacking energy: -52.613 Base-Backbone interact. energy: -0.497 local terms energy: -63.443934 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -96.286778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.286778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.286778 (E_RNA) where: Base-Base interactions energy: -38.083 where: short stacking energy: -38.083 Base-Backbone interact. energy: -0.152 local terms energy: -58.052326 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -98.687032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.687032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.687032 (E_RNA) where: Base-Base interactions energy: -46.630 where: short stacking energy: -46.257 Base-Backbone interact. energy: -0.103 local terms energy: -51.954280 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -6.836 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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -106.612709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.612709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.612709 (E_RNA) where: Base-Base interactions energy: -46.719 where: short stacking energy: -46.719 Base-Backbone interact. energy: -0.052 local terms energy: -59.841795 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -12.494 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: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -82.372397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.372397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.372397 (E_RNA) where: Base-Base interactions energy: -31.675 where: short stacking energy: -31.675 Base-Backbone interact. energy: -0.189 local terms energy: -50.508460 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -10.430 flat angles P-C4'-P energy: -3.626 tors. eta vs tors. theta energy: -6.439 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -81.130630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.130630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.130630 (E_RNA) where: Base-Base interactions energy: -35.526 where: short stacking energy: -33.263 Base-Backbone interact. energy: 0.437 local terms energy: -46.041442 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -91.326274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.326274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.326274 (E_RNA) where: Base-Base interactions energy: -34.180 where: short stacking energy: -32.976 Base-Backbone interact. energy: -0.037 local terms energy: -57.108518 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -64.865436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.865436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.865436 (E_RNA) where: Base-Base interactions energy: -21.282 where: short stacking energy: -20.019 Base-Backbone interact. energy: -0.125 local terms energy: -43.458515 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -8.642 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -77.287075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.287075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.287075 (E_RNA) where: Base-Base interactions energy: -28.255 where: short stacking energy: -28.255 Base-Backbone interact. energy: -0.188 local terms energy: -48.843534 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -7.393 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -4.806 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -118.163246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.163246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.163246 (E_RNA) where: Base-Base interactions energy: -54.313 where: short stacking energy: -53.544 Base-Backbone interact. energy: -0.085 local terms energy: -63.765109 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -11.693 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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -119.039869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.039869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.039869 (E_RNA) where: Base-Base interactions energy: -58.899 where: short stacking energy: -57.423 Base-Backbone interact. energy: -0.001 local terms energy: -60.140229 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -9.940 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -108.887644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.887644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.887644 (E_RNA) where: Base-Base interactions energy: -49.642 where: short stacking energy: -45.533 Base-Backbone interact. energy: -0.316 local terms energy: -58.929603 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -12.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -86.219887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.219887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.219887 (E_RNA) where: Base-Base interactions energy: -33.617 where: short stacking energy: -31.034 Base-Backbone interact. energy: 0.068 local terms energy: -52.670984 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -2.300 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: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -92.613834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.613834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.613834 (E_RNA) where: Base-Base interactions energy: -45.319 where: short stacking energy: -45.319 Base-Backbone interact. energy: -0.006 local terms energy: -47.288550 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -10.421 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -2.103 tors. eta vs tors. theta energy: -9.102 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: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -87.638891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.638891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.638891 (E_RNA) where: Base-Base interactions energy: -44.448 where: short stacking energy: -40.238 Base-Backbone interact. energy: -0.731 local terms energy: -42.460193 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -11.389 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -87.839506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.839506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.839506 (E_RNA) where: Base-Base interactions energy: -37.090 where: short stacking energy: -37.090 Base-Backbone interact. energy: -0.145 local terms energy: -50.604501 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -7.121 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: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -74.401883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.401883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.401883 (E_RNA) where: Base-Base interactions energy: -28.758 where: short stacking energy: -28.758 Base-Backbone interact. energy: 0.971 local terms energy: -46.614835 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -8.617 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -85.660061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.660061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.660061 (E_RNA) where: Base-Base interactions energy: -35.159 where: short stacking energy: -35.159 Base-Backbone interact. energy: -0.013 local terms energy: -50.487977 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -78.103150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.103150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.103150 (E_RNA) where: Base-Base interactions energy: -26.778 where: short stacking energy: -25.185 Base-Backbone interact. energy: -0.083 local terms energy: -51.242497 where: bonds (distance) C4'-P energy: -9.349 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -9.747 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -124.864532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.864532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.864532 (E_RNA) where: Base-Base interactions energy: -56.030 where: short stacking energy: -56.030 Base-Backbone interact. energy: -1.254 local terms energy: -67.580532 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -102.894931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.894931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.894931 (E_RNA) where: Base-Base interactions energy: -45.373 where: short stacking energy: -45.373 Base-Backbone interact. energy: -0.017 local terms energy: -57.504376 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -99.644607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.644607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.644607 (E_RNA) where: Base-Base interactions energy: -42.252 where: short stacking energy: -41.631 Base-Backbone interact. energy: -0.136 local terms energy: -57.256219 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -8.557 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -104.665117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.665117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.665117 (E_RNA) where: Base-Base interactions energy: -44.178 where: short stacking energy: -37.313 Base-Backbone interact. energy: -0.548 local terms energy: -59.938305 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -87.983688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.983688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.983688 (E_RNA) where: Base-Base interactions energy: -39.578 where: short stacking energy: -39.578 Base-Backbone interact. energy: -0.125 local terms energy: -48.280699 where: bonds (distance) C4'-P energy: -9.179 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -6.502 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: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -99.802333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.802333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.802333 (E_RNA) where: Base-Base interactions energy: -46.625 where: short stacking energy: -46.625 Base-Backbone interact. energy: -0.000 local terms energy: -53.177017 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -11.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -87.788670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.788670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.788670 (E_RNA) where: Base-Base interactions energy: -37.527 where: short stacking energy: -37.527 Base-Backbone interact. energy: -0.130 local terms energy: -50.131904 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -6.533 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: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -82.688793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.688793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.688793 (E_RNA) where: Base-Base interactions energy: -32.766 where: short stacking energy: -33.166 Base-Backbone interact. energy: -0.201 local terms energy: -49.722705 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -9.835 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -4.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -69.247827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.247827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.247827 (E_RNA) where: Base-Base interactions energy: -31.942 where: short stacking energy: -29.533 Base-Backbone interact. energy: -0.060 local terms energy: -37.246472 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -2.441 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -76.149501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.149501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.149501 (E_RNA) where: Base-Base interactions energy: -29.940 where: short stacking energy: -23.646 Base-Backbone interact. energy: -0.122 local terms energy: -46.087245 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -4.083 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: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -131.383789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.383789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.383789 (E_RNA) where: Base-Base interactions energy: -72.348 where: short stacking energy: -59.269 Base-Backbone interact. energy: -0.098 local terms energy: -58.938070 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -10.752 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -110.152527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.152527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.152527 (E_RNA) where: Base-Base interactions energy: -47.158 where: short stacking energy: -46.041 Base-Backbone interact. energy: -0.101 local terms energy: -62.894182 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -13.034 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: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -110.811600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.811600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.811600 (E_RNA) where: Base-Base interactions energy: -49.502 where: short stacking energy: -49.502 Base-Backbone interact. energy: -0.007 local terms energy: -61.302387 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -12.528 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -100.979874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.979874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.979874 (E_RNA) where: Base-Base interactions energy: -38.805 where: short stacking energy: -38.805 Base-Backbone interact. energy: -0.050 local terms energy: -62.124424 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -11.167 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: 171 Temperature: 1.100000 Total energy: -89.290807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.290807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.290807 (E_RNA) where: Base-Base interactions energy: -34.816 where: short stacking energy: -34.816 Base-Backbone interact. energy: 0.366 local terms energy: -54.841036 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -93.256927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.256927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.256927 (E_RNA) where: Base-Base interactions energy: -41.163 where: short stacking energy: -40.965 Base-Backbone interact. energy: -0.136 local terms energy: -51.957401 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -1.773 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -92.482462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.482462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.482462 (E_RNA) where: Base-Base interactions energy: -38.537 where: short stacking energy: -38.537 Base-Backbone interact. energy: -0.029 local terms energy: -53.916582 where: bonds (distance) C4'-P energy: -5.225 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -83.753290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.753290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.753290 (E_RNA) where: Base-Base interactions energy: -32.820 where: short stacking energy: -30.205 Base-Backbone interact. energy: -0.131 local terms energy: -50.802454 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -10.658 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -86.858448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.858448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.858448 (E_RNA) where: Base-Base interactions energy: -31.698 where: short stacking energy: -31.390 Base-Backbone interact. energy: -1.405 local terms energy: -53.755466 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -10.190 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -77.530090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.530090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.530090 (E_RNA) where: Base-Base interactions energy: -29.984 where: short stacking energy: -29.984 Base-Backbone interact. energy: -0.512 local terms energy: -47.034369 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -2.790 tors. eta vs tors. theta energy: -5.385 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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -123.606171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.606171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.606171 (E_RNA) where: Base-Base interactions energy: -56.148 where: short stacking energy: -48.975 Base-Backbone interact. energy: -0.006 local terms energy: -67.451903 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -117.943945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.943945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.943945 (E_RNA) where: Base-Base interactions energy: -52.438 where: short stacking energy: -51.657 Base-Backbone interact. energy: -0.426 local terms energy: -65.079706 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -122.023910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.023910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.023910 (E_RNA) where: Base-Base interactions energy: -55.090 where: short stacking energy: -55.090 Base-Backbone interact. energy: -0.100 local terms energy: -66.834190 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -16.352 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: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -100.137275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.137275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.137275 (E_RNA) where: Base-Base interactions energy: -42.216 where: short stacking energy: -37.502 Base-Backbone interact. energy: -0.107 local terms energy: -57.814548 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -100.952217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.952217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.952217 (E_RNA) where: Base-Base interactions energy: -43.067 where: short stacking energy: -40.832 Base-Backbone interact. energy: -0.223 local terms energy: -57.661739 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -85.147242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.147242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.147242 (E_RNA) where: Base-Base interactions energy: -36.349 where: short stacking energy: -30.072 Base-Backbone interact. energy: -1.762 local terms energy: -47.036431 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -10.533 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -1.776 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: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -75.951005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.951005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.951005 (E_RNA) where: Base-Base interactions energy: -27.458 where: short stacking energy: -24.513 Base-Backbone interact. energy: -0.287 local terms energy: -48.205395 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -80.936523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.936523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.936523 (E_RNA) where: Base-Base interactions energy: -31.871 where: short stacking energy: -31.871 Base-Backbone interact. energy: -0.031 local terms energy: -49.034534 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -11.115 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -1.392 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: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -69.556294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.556294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.556294 (E_RNA) where: Base-Base interactions energy: -31.440 where: short stacking energy: -27.905 Base-Backbone interact. energy: -1.688 local terms energy: -36.428515 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -7.657 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -83.708399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.708399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.708399 (E_RNA) where: Base-Base interactions energy: -34.019 where: short stacking energy: -29.517 Base-Backbone interact. energy: -0.134 local terms energy: -49.555230 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -6.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -121.068421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.068421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.068421 (E_RNA) where: Base-Base interactions energy: -57.221 where: short stacking energy: -54.775 Base-Backbone interact. energy: -0.065 local terms energy: -63.781846 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -12.382 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -118.328037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.328037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.328037 (E_RNA) where: Base-Base interactions energy: -61.040 where: short stacking energy: -61.040 Base-Backbone interact. energy: -0.032 local terms energy: -57.256545 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -112.292925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.292925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.292925 (E_RNA) where: Base-Base interactions energy: -53.910 where: short stacking energy: -49.852 Base-Backbone interact. energy: 1.380 local terms energy: -59.762596 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -103.223502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.223502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.223502 (E_RNA) where: Base-Base interactions energy: -46.834 where: short stacking energy: -45.747 Base-Backbone interact. energy: -0.053 local terms energy: -56.337106 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -9.940 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -12.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -97.252559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.252559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.252559 (E_RNA) where: Base-Base interactions energy: -37.911 where: short stacking energy: -35.846 Base-Backbone interact. energy: -1.484 local terms energy: -57.856877 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -7.550 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: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -80.993917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.993917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.993917 (E_RNA) where: Base-Base interactions energy: -35.652 where: short stacking energy: -35.652 Base-Backbone interact. energy: -0.033 local terms energy: -45.309212 where: bonds (distance) C4'-P energy: -7.673 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -10.214 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -86.180840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.180840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.180840 (E_RNA) where: Base-Base interactions energy: -35.738 where: short stacking energy: -32.979 Base-Backbone interact. energy: -0.005 local terms energy: -50.438133 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -5.821 flat angles P-C4'-P energy: -9.791 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: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -76.212846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.212846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.212846 (E_RNA) where: Base-Base interactions energy: -27.535 where: short stacking energy: -27.535 Base-Backbone interact. energy: -0.458 local terms energy: -48.218908 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -10.360 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -78.249627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.249627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.249627 (E_RNA) where: Base-Base interactions energy: -26.374 where: short stacking energy: -26.374 Base-Backbone interact. energy: -0.148 local terms energy: -51.727962 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -9.257 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -75.168192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.168192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.168192 (E_RNA) where: Base-Base interactions energy: -29.159 where: short stacking energy: -29.159 Base-Backbone interact. energy: -0.319 local terms energy: -45.689616 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -133.094457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.094457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.094457 (E_RNA) where: Base-Base interactions energy: -67.583 where: short stacking energy: -67.583 Base-Backbone interact. energy: -0.000 local terms energy: -65.511044 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -113.407770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.407770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.407770 (E_RNA) where: Base-Base interactions energy: -51.817 where: short stacking energy: -51.605 Base-Backbone interact. energy: -0.342 local terms energy: -61.249268 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -120.504682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.504682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.504682 (E_RNA) where: Base-Base interactions energy: -54.416 where: short stacking energy: -47.071 Base-Backbone interact. energy: 0.181 local terms energy: -66.269263 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -14.330 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -116.041440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.041440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.041440 (E_RNA) where: Base-Base interactions energy: -58.500 where: short stacking energy: -58.500 Base-Backbone interact. energy: -0.008 local terms energy: -57.533305 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -13.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -113.988248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.988248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.988248 (E_RNA) where: Base-Base interactions energy: -52.009 where: short stacking energy: -52.009 Base-Backbone interact. energy: -0.114 local terms energy: -61.865069 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -9.947 flat angles C4'-P-C4' energy: -9.204 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -14.449 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -94.876932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.876932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.876932 (E_RNA) where: Base-Base interactions energy: -42.531 where: short stacking energy: -39.435 Base-Backbone interact. energy: 0.176 local terms energy: -52.521354 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -93.550612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.550612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.550612 (E_RNA) where: Base-Base interactions energy: -37.415 where: short stacking energy: -37.415 Base-Backbone interact. energy: -0.006 local terms energy: -56.129338 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -75.676181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.676181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.676181 (E_RNA) where: Base-Base interactions energy: -27.083 where: short stacking energy: -26.094 Base-Backbone interact. energy: -0.017 local terms energy: -48.576514 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -72.551502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.551502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.551502 (E_RNA) where: Base-Base interactions energy: -30.362 where: short stacking energy: -29.495 Base-Backbone interact. energy: -0.290 local terms energy: -41.898788 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -11.522 flat angles P-C4'-P energy: -2.885 tors. eta vs tors. theta energy: -1.696 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: 174 Temperature: 1.350000 Total energy: -72.286910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.286910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.286910 (E_RNA) where: Base-Base interactions energy: -36.210 where: short stacking energy: -35.499 Base-Backbone interact. energy: -0.284 local terms energy: -35.792661 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -5.523 flat angles P-C4'-P energy: -0.155 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -138.705609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.705609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.705609 (E_RNA) where: Base-Base interactions energy: -67.012 where: short stacking energy: -67.012 Base-Backbone interact. energy: -0.000 local terms energy: -71.693223 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -19.446 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -121.628050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.628050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.628050 (E_RNA) where: Base-Base interactions energy: -55.920 where: short stacking energy: -55.920 Base-Backbone interact. energy: -0.350 local terms energy: -65.357662 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -13.259 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -110.411521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.411521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.411521 (E_RNA) where: Base-Base interactions energy: -58.033 where: short stacking energy: -53.293 Base-Backbone interact. energy: -0.141 local terms energy: -52.237603 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -9.936 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -104.873273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.873273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.873273 (E_RNA) where: Base-Base interactions energy: -45.930 where: short stacking energy: -45.549 Base-Backbone interact. energy: 0.403 local terms energy: -59.346920 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -11.084 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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -92.254779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.254779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.254779 (E_RNA) where: Base-Base interactions energy: -40.469 where: short stacking energy: -39.822 Base-Backbone interact. energy: -0.001 local terms energy: -51.785426 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -78.908542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.908542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.908542 (E_RNA) where: Base-Base interactions energy: -32.149 where: short stacking energy: -31.661 Base-Backbone interact. energy: -0.039 local terms energy: -46.721047 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -95.796553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.796553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.796553 (E_RNA) where: Base-Base interactions energy: -37.333 where: short stacking energy: -37.333 Base-Backbone interact. energy: -0.070 local terms energy: -58.392945 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -76.325669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.325669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.325669 (E_RNA) where: Base-Base interactions energy: -30.929 where: short stacking energy: -27.702 Base-Backbone interact. energy: -0.181 local terms energy: -45.215563 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -4.049 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -80.955075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.955075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.955075 (E_RNA) where: Base-Base interactions energy: -30.120 where: short stacking energy: -30.120 Base-Backbone interact. energy: 0.263 local terms energy: -51.097818 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -3.619 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -82.184738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.184738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.184738 (E_RNA) where: Base-Base interactions energy: -33.924 where: short stacking energy: -33.924 Base-Backbone interact. energy: -0.115 local terms energy: -48.145013 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -4.676 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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -127.746105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.746105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.746105 (E_RNA) where: Base-Base interactions energy: -61.737 where: short stacking energy: -61.737 Base-Backbone interact. energy: -0.079 local terms energy: -65.930599 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -124.186615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.186615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.186615 (E_RNA) where: Base-Base interactions energy: -55.721 where: short stacking energy: -54.317 Base-Backbone interact. energy: -0.002 local terms energy: -68.463533 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -106.075905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.075905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.075905 (E_RNA) where: Base-Base interactions energy: -45.386 where: short stacking energy: -45.386 Base-Backbone interact. energy: 1.160 local terms energy: -61.850649 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -122.093480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.093480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.093480 (E_RNA) where: Base-Base interactions energy: -58.352 where: short stacking energy: -58.352 Base-Backbone interact. energy: -0.003 local terms energy: -63.738046 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -93.114115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.114115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.114115 (E_RNA) where: Base-Base interactions energy: -36.227 where: short stacking energy: -35.034 Base-Backbone interact. energy: -0.042 local terms energy: -56.844705 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -92.692852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.692852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.692852 (E_RNA) where: Base-Base interactions energy: -39.186 where: short stacking energy: -39.032 Base-Backbone interact. energy: -0.131 local terms energy: -53.375888 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -82.805990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.805990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.805990 (E_RNA) where: Base-Base interactions energy: -36.523 where: short stacking energy: -32.319 Base-Backbone interact. energy: -0.374 local terms energy: -45.909134 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -10.511 flat angles C4'-P-C4' energy: -7.761 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -91.324045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.324045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.324045 (E_RNA) where: Base-Base interactions energy: -30.717 where: short stacking energy: -30.717 Base-Backbone interact. energy: -0.102 local terms energy: -60.504629 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -11.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -73.732659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.732659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.732659 (E_RNA) where: Base-Base interactions energy: -31.691 where: short stacking energy: -27.410 Base-Backbone interact. energy: -0.076 local terms energy: -41.965691 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -10.789 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -6.804 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: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -69.797820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.797820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.797820 (E_RNA) where: Base-Base interactions energy: -24.278 where: short stacking energy: -24.162 Base-Backbone interact. energy: -0.249 local terms energy: -45.270842 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -9.740 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -115.128141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.128141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.128141 (E_RNA) where: Base-Base interactions energy: -52.619 where: short stacking energy: -52.619 Base-Backbone interact. energy: -0.108 local terms energy: -62.401065 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -12.316 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -124.727754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727754 (E_RNA) where: Base-Base interactions energy: -53.054 where: short stacking energy: -53.054 Base-Backbone interact. energy: -0.120 local terms energy: -71.553444 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -14.912 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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -117.313418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.313418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.313418 (E_RNA) where: Base-Base interactions energy: -50.794 where: short stacking energy: -50.794 Base-Backbone interact. energy: -0.007 local terms energy: -66.512564 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -93.676052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.676052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.676052 (E_RNA) where: Base-Base interactions energy: -38.149 where: short stacking energy: -35.335 Base-Backbone interact. energy: -0.427 local terms energy: -55.100366 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -10.675 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -89.380551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.380551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.380551 (E_RNA) where: Base-Base interactions energy: -36.201 where: short stacking energy: -35.450 Base-Backbone interact. energy: -0.447 local terms energy: -52.732927 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -96.029512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.029512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.029512 (E_RNA) where: Base-Base interactions energy: -33.811 where: short stacking energy: -32.314 Base-Backbone interact. energy: -0.043 local terms energy: -62.175011 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -94.002063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.002063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.002063 (E_RNA) where: Base-Base interactions energy: -36.511 where: short stacking energy: -36.511 Base-Backbone interact. energy: -0.092 local terms energy: -57.398935 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -8.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -75.051323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.051323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.051323 (E_RNA) where: Base-Base interactions energy: -28.447 where: short stacking energy: -25.224 Base-Backbone interact. energy: -0.207 local terms energy: -46.397552 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -9.291 flat angles C4'-P-C4' energy: -8.822 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -72.716483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.716483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.716483 (E_RNA) where: Base-Base interactions energy: -23.404 where: short stacking energy: -22.036 Base-Backbone interact. energy: -0.126 local terms energy: -49.186398 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -71.642596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.642596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.642596 (E_RNA) where: Base-Base interactions energy: -24.927 where: short stacking energy: -24.927 Base-Backbone interact. energy: -0.186 local terms energy: -46.529433 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -10.198 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -135.112194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.112194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.112194 (E_RNA) where: Base-Base interactions energy: -64.618 where: short stacking energy: -60.607 Base-Backbone interact. energy: -1.304 local terms energy: -69.190636 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -15.923 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -113.830476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.830476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.830476 (E_RNA) where: Base-Base interactions energy: -52.464 where: short stacking energy: -49.081 Base-Backbone interact. energy: -0.008 local terms energy: -61.359160 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -109.595750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.595750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.595750 (E_RNA) where: Base-Base interactions energy: -52.621 where: short stacking energy: -47.248 Base-Backbone interact. energy: -0.071 local terms energy: -56.903699 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -11.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -108.108806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.108806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.108806 (E_RNA) where: Base-Base interactions energy: -44.723 where: short stacking energy: -44.723 Base-Backbone interact. energy: -0.103 local terms energy: -63.282632 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -90.086000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.086000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.086000 (E_RNA) where: Base-Base interactions energy: -39.713 where: short stacking energy: -39.713 Base-Backbone interact. energy: -0.093 local terms energy: -50.279941 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -9.823 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -88.278062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.278062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.278062 (E_RNA) where: Base-Base interactions energy: -39.798 where: short stacking energy: -38.118 Base-Backbone interact. energy: -0.115 local terms energy: -48.364947 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -8.779 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -81.889576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.889576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.889576 (E_RNA) where: Base-Base interactions energy: -29.355 where: short stacking energy: -29.355 Base-Backbone interact. energy: -0.357 local terms energy: -52.177706 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -82.259117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.259117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.259117 (E_RNA) where: Base-Base interactions energy: -23.900 where: short stacking energy: -23.900 Base-Backbone interact. energy: -0.012 local terms energy: -58.346978 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -75.706495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.706495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.706495 (E_RNA) where: Base-Base interactions energy: -27.852 where: short stacking energy: -27.852 Base-Backbone interact. energy: -0.138 local terms energy: -47.716346 where: bonds (distance) C4'-P energy: -9.576 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -3.098 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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -76.789398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.789398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.789398 (E_RNA) where: Base-Base interactions energy: -31.319 where: short stacking energy: -29.433 Base-Backbone interact. energy: -0.106 local terms energy: -45.365056 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -128.257850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.257850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.257850 (E_RNA) where: Base-Base interactions energy: -59.641 where: short stacking energy: -59.641 Base-Backbone interact. energy: -0.009 local terms energy: -68.607496 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -114.445036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.445036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.445036 (E_RNA) where: Base-Base interactions energy: -56.131 where: short stacking energy: -56.131 Base-Backbone interact. energy: -0.000 local terms energy: -58.314095 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -12.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -111.848183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.848183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.848183 (E_RNA) where: Base-Base interactions energy: -51.385 where: short stacking energy: -51.385 Base-Backbone interact. energy: 0.282 local terms energy: -60.745994 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -11.010 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -104.940759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.940759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.940759 (E_RNA) where: Base-Base interactions energy: -55.029 where: short stacking energy: -55.029 Base-Backbone interact. energy: -0.009 local terms energy: -49.903079 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -7.458 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: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -98.981805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.981805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.981805 (E_RNA) where: Base-Base interactions energy: -41.848 where: short stacking energy: -41.848 Base-Backbone interact. energy: -1.204 local terms energy: -55.929615 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -8.515 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -103.144167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.144167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.144167 (E_RNA) where: Base-Base interactions energy: -46.754 where: short stacking energy: -44.230 Base-Backbone interact. energy: -0.040 local terms energy: -56.350721 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -10.816 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -82.881424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.881424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.881424 (E_RNA) where: Base-Base interactions energy: -28.572 where: short stacking energy: -28.572 Base-Backbone interact. energy: -0.063 local terms energy: -54.246856 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -2.783 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: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -77.867801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.867801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.867801 (E_RNA) where: Base-Base interactions energy: -25.988 where: short stacking energy: -25.988 Base-Backbone interact. energy: -0.103 local terms energy: -51.776992 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -4.734 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: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -78.738229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.738229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.738229 (E_RNA) where: Base-Base interactions energy: -33.425 where: short stacking energy: -26.954 Base-Backbone interact. energy: -0.059 local terms energy: -45.254190 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -7.482 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -4.734 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: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -72.846784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.846784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.846784 (E_RNA) where: Base-Base interactions energy: -24.969 where: short stacking energy: -24.816 Base-Backbone interact. energy: -0.444 local terms energy: -47.433665 where: bonds (distance) C4'-P energy: -10.959 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -5.031 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: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -114.235067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.235067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.235067 (E_RNA) where: Base-Base interactions energy: -48.252 where: short stacking energy: -48.252 Base-Backbone interact. energy: -0.100 local terms energy: -65.882590 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -107.822168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.822168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.822168 (E_RNA) where: Base-Base interactions energy: -50.160 where: short stacking energy: -47.033 Base-Backbone interact. energy: -0.111 local terms energy: -57.551187 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -10.879 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -109.825620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.825620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.825620 (E_RNA) where: Base-Base interactions energy: -48.865 where: short stacking energy: -48.865 Base-Backbone interact. energy: -0.078 local terms energy: -60.883479 where: bonds (distance) C4'-P energy: -9.039 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -92.302708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.302708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.302708 (E_RNA) where: Base-Base interactions energy: -40.578 where: short stacking energy: -36.769 Base-Backbone interact. energy: -0.110 local terms energy: -51.614658 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -95.979006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.979006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.979006 (E_RNA) where: Base-Base interactions energy: -40.596 where: short stacking energy: -40.700 Base-Backbone interact. energy: -0.100 local terms energy: -55.282182 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -96.366735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.366735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.366735 (E_RNA) where: Base-Base interactions energy: -42.591 where: short stacking energy: -41.083 Base-Backbone interact. energy: 1.139 local terms energy: -54.914544 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -78.704664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.704664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.704664 (E_RNA) where: Base-Base interactions energy: -30.807 where: short stacking energy: -25.311 Base-Backbone interact. energy: -0.184 local terms energy: -47.714381 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -3.673 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -81.011255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.011255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.011255 (E_RNA) where: Base-Base interactions energy: -28.854 where: short stacking energy: -28.854 Base-Backbone interact. energy: -0.003 local terms energy: -52.154403 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -83.225671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.225671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.225671 (E_RNA) where: Base-Base interactions energy: -29.328 where: short stacking energy: -29.328 Base-Backbone interact. energy: -0.091 local terms energy: -53.806394 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -2.885 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: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -82.496896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.496896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.496896 (E_RNA) where: Base-Base interactions energy: -28.354 where: short stacking energy: -28.354 Base-Backbone interact. energy: -0.110 local terms energy: -54.033119 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -9.874 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -104.711798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.711798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.711798 (E_RNA) where: Base-Base interactions energy: -46.601 where: short stacking energy: -46.601 Base-Backbone interact. energy: -0.278 local terms energy: -57.832671 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -109.376940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.376940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.376940 (E_RNA) where: Base-Base interactions energy: -49.293 where: short stacking energy: -49.293 Base-Backbone interact. energy: 0.000 local terms energy: -60.084037 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -113.901526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.901526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.901526 (E_RNA) where: Base-Base interactions energy: -53.567 where: short stacking energy: -50.211 Base-Backbone interact. energy: -0.012 local terms energy: -60.322815 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -94.577551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.577551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.577551 (E_RNA) where: Base-Base interactions energy: -42.533 where: short stacking energy: -35.288 Base-Backbone interact. energy: -0.378 local terms energy: -51.666066 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -6.671 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -8.837 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -101.179799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.179799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.179799 (E_RNA) where: Base-Base interactions energy: -44.811 where: short stacking energy: -44.181 Base-Backbone interact. energy: -0.701 local terms energy: -55.667781 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -84.610124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.610124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.610124 (E_RNA) where: Base-Base interactions energy: -27.375 where: short stacking energy: -23.571 Base-Backbone interact. energy: -0.137 local terms energy: -57.098314 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -80.805368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.805368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.805368 (E_RNA) where: Base-Base interactions energy: -32.559 where: short stacking energy: -32.559 Base-Backbone interact. energy: -0.336 local terms energy: -47.909866 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -7.031 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: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -93.293413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.293413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.293413 (E_RNA) where: Base-Base interactions energy: -40.729 where: short stacking energy: -40.729 Base-Backbone interact. energy: 1.672 local terms energy: -54.235948 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -83.665694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.665694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.665694 (E_RNA) where: Base-Base interactions energy: -31.756 where: short stacking energy: -29.254 Base-Backbone interact. energy: -0.191 local terms energy: -51.718612 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -7.003 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -79.706835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.706835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.706835 (E_RNA) where: Base-Base interactions energy: -34.473 where: short stacking energy: -34.420 Base-Backbone interact. energy: -1.323 local terms energy: -43.911145 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -9.029 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -136.989827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.989827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.989827 (E_RNA) where: Base-Base interactions energy: -62.396 where: short stacking energy: -62.396 Base-Backbone interact. energy: -0.571 local terms energy: -74.022136 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -110.648861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.648861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.648861 (E_RNA) where: Base-Base interactions energy: -53.557 where: short stacking energy: -53.557 Base-Backbone interact. energy: -0.509 local terms energy: -56.582652 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -13.612 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: 182 Temperature: 1.000000 Total energy: -124.220154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.220154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.220154 (E_RNA) where: Base-Base interactions energy: -57.799 where: short stacking energy: -57.799 Base-Backbone interact. energy: -0.003 local terms energy: -66.418139 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -11.079 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -104.591076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.591076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.591076 (E_RNA) where: Base-Base interactions energy: -47.355 where: short stacking energy: -47.228 Base-Backbone interact. energy: -0.011 local terms energy: -57.224778 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -13.371 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: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -86.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.997368 (E_RNA) where: Base-Base interactions energy: -32.372 where: short stacking energy: -32.372 Base-Backbone interact. energy: -0.090 local terms energy: -54.535204 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -3.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -89.499636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.499636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.499636 (E_RNA) where: Base-Base interactions energy: -32.283 where: short stacking energy: -32.387 Base-Backbone interact. energy: -0.006 local terms energy: -57.210659 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -78.944014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.944014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.944014 (E_RNA) where: Base-Base interactions energy: -30.470 where: short stacking energy: -25.986 Base-Backbone interact. energy: -0.618 local terms energy: -47.856270 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -2.885 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: 182 Temperature: 1.250000 Total energy: -94.140048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.140048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.140048 (E_RNA) where: Base-Base interactions energy: -46.079 where: short stacking energy: -46.172 Base-Backbone interact. energy: -0.486 local terms energy: -47.574791 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -10.499 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -74.225355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.225355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.225355 (E_RNA) where: Base-Base interactions energy: -30.885 where: short stacking energy: -30.327 Base-Backbone interact. energy: -0.421 local terms energy: -42.919753 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -0.308 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: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -73.838255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.838255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.838255 (E_RNA) where: Base-Base interactions energy: -28.272 where: short stacking energy: -28.073 Base-Backbone interact. energy: -0.244 local terms energy: -45.322684 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -2.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -124.008528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.008528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.008528 (E_RNA) where: Base-Base interactions energy: -57.924 where: short stacking energy: -56.791 Base-Backbone interact. energy: -0.220 local terms energy: -65.864890 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -115.042107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.042107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.042107 (E_RNA) where: Base-Base interactions energy: -50.691 where: short stacking energy: -44.813 Base-Backbone interact. energy: -0.041 local terms energy: -64.310286 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -116.610716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.610716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.610716 (E_RNA) where: Base-Base interactions energy: -56.986 where: short stacking energy: -54.159 Base-Backbone interact. energy: -0.086 local terms energy: -59.538336 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -102.827958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.827958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.827958 (E_RNA) where: Base-Base interactions energy: -50.501 where: short stacking energy: -45.940 Base-Backbone interact. energy: -0.138 local terms energy: -52.188218 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -7.078 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: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -91.915574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.915574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.915574 (E_RNA) where: Base-Base interactions energy: -40.194 where: short stacking energy: -39.195 Base-Backbone interact. energy: -0.133 local terms energy: -51.587998 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -89.296033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.296033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.296033 (E_RNA) where: Base-Base interactions energy: -38.754 where: short stacking energy: -32.588 Base-Backbone interact. energy: -0.763 local terms energy: -49.778467 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -93.306937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.306937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.306937 (E_RNA) where: Base-Base interactions energy: -45.167 where: short stacking energy: -40.890 Base-Backbone interact. energy: -0.214 local terms energy: -47.926034 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -8.534 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -84.133282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.133282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.133282 (E_RNA) where: Base-Base interactions energy: -39.530 where: short stacking energy: -39.530 Base-Backbone interact. energy: -0.477 local terms energy: -44.126020 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -6.584 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -74.437150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.437150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.437150 (E_RNA) where: Base-Base interactions energy: -22.197 where: short stacking energy: -22.137 Base-Backbone interact. energy: -0.125 local terms energy: -52.115111 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -79.173765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.173765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.173765 (E_RNA) where: Base-Base interactions energy: -26.940 where: short stacking energy: -21.386 Base-Backbone interact. energy: -0.002 local terms energy: -52.231732 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -128.535186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.535186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.535186 (E_RNA) where: Base-Base interactions energy: -64.856 where: short stacking energy: -61.443 Base-Backbone interact. energy: -0.134 local terms energy: -63.545471 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -14.914 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: 184 Temperature: 0.950000 Total energy: -106.701896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.701896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.701896 (E_RNA) where: Base-Base interactions energy: -52.136 where: short stacking energy: -52.632 Base-Backbone interact. energy: -0.688 local terms energy: -53.878022 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -8.641 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: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -109.557153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.557153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.557153 (E_RNA) where: Base-Base interactions energy: -47.601 where: short stacking energy: -44.168 Base-Backbone interact. energy: -2.187 local terms energy: -59.768901 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -9.464 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -106.865578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.865578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.865578 (E_RNA) where: Base-Base interactions energy: -45.829 where: short stacking energy: -45.417 Base-Backbone interact. energy: -0.069 local terms energy: -60.967206 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -95.699491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.699491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.699491 (E_RNA) where: Base-Base interactions energy: -41.827 where: short stacking energy: -38.012 Base-Backbone interact. energy: -0.218 local terms energy: -53.654950 where: bonds (distance) C4'-P energy: -9.924 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -84.544682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.544682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.544682 (E_RNA) where: Base-Base interactions energy: -25.892 where: short stacking energy: -25.892 Base-Backbone interact. energy: -0.211 local terms energy: -58.441826 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -109.061403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.061403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.061403 (E_RNA) where: Base-Base interactions energy: -46.331 where: short stacking energy: -47.401 Base-Backbone interact. energy: -0.002 local terms energy: -62.728461 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -13.003 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: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -84.651695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.651695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.651695 (E_RNA) where: Base-Base interactions energy: -33.972 where: short stacking energy: -33.972 Base-Backbone interact. energy: -0.018 local terms energy: -50.661281 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -67.468554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.468554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.468554 (E_RNA) where: Base-Base interactions energy: -26.611 where: short stacking energy: -22.184 Base-Backbone interact. energy: -0.558 local terms energy: -40.300162 where: bonds (distance) C4'-P energy: -9.669 bonds (distance) P-C4' energy: -7.870 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -73.306597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.306597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.306597 (E_RNA) where: Base-Base interactions energy: -28.400 where: short stacking energy: -28.283 Base-Backbone interact. energy: -0.049 local terms energy: -44.857274 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -10.095 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -116.393636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.393636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.393636 (E_RNA) where: Base-Base interactions energy: -60.975 where: short stacking energy: -55.788 Base-Backbone interact. energy: -0.104 local terms energy: -55.314264 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -8.357 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: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -116.869626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.869626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.869626 (E_RNA) where: Base-Base interactions energy: -50.664 where: short stacking energy: -50.664 Base-Backbone interact. energy: -0.122 local terms energy: -66.083796 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -12.344 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: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -109.945210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.945210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.945210 (E_RNA) where: Base-Base interactions energy: -52.362 where: short stacking energy: -51.972 Base-Backbone interact. energy: -0.434 local terms energy: -57.149567 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -104.550554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.550554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.550554 (E_RNA) where: Base-Base interactions energy: -50.548 where: short stacking energy: -50.207 Base-Backbone interact. energy: -0.117 local terms energy: -53.885323 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -9.702 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -8.738 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: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -98.600345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.600345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.600345 (E_RNA) where: Base-Base interactions energy: -48.843 where: short stacking energy: -45.915 Base-Backbone interact. energy: -0.234 local terms energy: -49.523149 where: bonds (distance) C4'-P energy: -8.416 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -104.584535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.584535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.584535 (E_RNA) where: Base-Base interactions energy: -45.885 where: short stacking energy: -44.795 Base-Backbone interact. energy: 0.723 local terms energy: -59.422798 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -12.540 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: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -90.248965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.248965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.248965 (E_RNA) where: Base-Base interactions energy: -38.191 where: short stacking energy: -37.683 Base-Backbone interact. energy: -0.107 local terms energy: -51.951507 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -9.393 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -6.509 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -81.408522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.408522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.408522 (E_RNA) where: Base-Base interactions energy: -32.103 where: short stacking energy: -32.103 Base-Backbone interact. energy: -0.183 local terms energy: -49.122666 where: bonds (distance) C4'-P energy: -10.396 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -78.017683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.017683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.017683 (E_RNA) where: Base-Base interactions energy: -31.788 where: short stacking energy: -28.969 Base-Backbone interact. energy: -0.015 local terms energy: -46.215212 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -10.511 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -74.179595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.179595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.179595 (E_RNA) where: Base-Base interactions energy: -35.510 where: short stacking energy: -35.510 Base-Backbone interact. energy: -0.269 local terms energy: -38.400538 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -7.138 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -2.762 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -121.642944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.642944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.642944 (E_RNA) where: Base-Base interactions energy: -56.445 where: short stacking energy: -56.401 Base-Backbone interact. energy: -0.010 local terms energy: -65.188298 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -13.917 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: 186 Temperature: 0.950000 Total energy: -111.175205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.175205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.175205 (E_RNA) where: Base-Base interactions energy: -44.649 where: short stacking energy: -44.649 Base-Backbone interact. energy: -0.019 local terms energy: -66.507146 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -104.646713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.646713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.646713 (E_RNA) where: Base-Base interactions energy: -43.071 where: short stacking energy: -42.998 Base-Backbone interact. energy: -0.272 local terms energy: -61.303830 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -12.262 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -109.912748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.912748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.912748 (E_RNA) where: Base-Base interactions energy: -46.389 where: short stacking energy: -45.492 Base-Backbone interact. energy: -0.011 local terms energy: -63.513295 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -104.847366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.847366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.847366 (E_RNA) where: Base-Base interactions energy: -44.963 where: short stacking energy: -44.963 Base-Backbone interact. energy: -0.010 local terms energy: -59.873749 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -90.396423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.396423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.396423 (E_RNA) where: Base-Base interactions energy: -30.433 where: short stacking energy: -30.421 Base-Backbone interact. energy: -0.028 local terms energy: -59.935776 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -85.194427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.194427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.194427 (E_RNA) where: Base-Base interactions energy: -38.534 where: short stacking energy: -35.894 Base-Backbone interact. energy: -0.031 local terms energy: -46.630041 where: bonds (distance) C4'-P energy: -9.646 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -9.774 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -8.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -72.549517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.549517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.549517 (E_RNA) where: Base-Base interactions energy: -22.010 where: short stacking energy: -22.010 Base-Backbone interact. energy: -0.439 local terms energy: -50.100425 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -74.186822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.186822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.186822 (E_RNA) where: Base-Base interactions energy: -23.911 where: short stacking energy: -22.805 Base-Backbone interact. energy: -0.011 local terms energy: -50.264887 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -4.810 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -72.208298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.208298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.208298 (E_RNA) where: Base-Base interactions energy: -20.511 where: short stacking energy: -20.511 Base-Backbone interact. energy: -0.082 local terms energy: -51.615291 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -9.860 flat angles P-C4'-P energy: -10.370 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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -139.411743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.411743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.411743 (E_RNA) where: Base-Base interactions energy: -65.045 where: short stacking energy: -65.045 Base-Backbone interact. energy: -0.000 local terms energy: -74.367062 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -108.399220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.399220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.399220 (E_RNA) where: Base-Base interactions energy: -51.587 where: short stacking energy: -49.162 Base-Backbone interact. energy: -0.661 local terms energy: -56.151089 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -113.885632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.885632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.885632 (E_RNA) where: Base-Base interactions energy: -53.438 where: short stacking energy: -51.870 Base-Backbone interact. energy: -0.028 local terms energy: -60.420305 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -99.177477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.177477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.177477 (E_RNA) where: Base-Base interactions energy: -39.737 where: short stacking energy: -39.737 Base-Backbone interact. energy: -0.106 local terms energy: -59.334485 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -7.614 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: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -96.207278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.207278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.207278 (E_RNA) where: Base-Base interactions energy: -44.302 where: short stacking energy: -38.766 Base-Backbone interact. energy: -0.036 local terms energy: -51.869071 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -91.389108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.389108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.389108 (E_RNA) where: Base-Base interactions energy: -36.543 where: short stacking energy: -36.543 Base-Backbone interact. energy: -0.016 local terms energy: -54.829769 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -80.811231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.811231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.811231 (E_RNA) where: Base-Base interactions energy: -35.207 where: short stacking energy: -31.928 Base-Backbone interact. energy: -0.118 local terms energy: -45.485958 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -7.368 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -2.783 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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -78.050180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.050180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.050180 (E_RNA) where: Base-Base interactions energy: -23.331 where: short stacking energy: -23.331 Base-Backbone interact. energy: -0.113 local terms energy: -54.606333 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -3.487 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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -73.754600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.754600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.754600 (E_RNA) where: Base-Base interactions energy: -34.632 where: short stacking energy: -23.118 Base-Backbone interact. energy: -0.155 local terms energy: -38.967743 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -11.717 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: -2.942 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -72.225971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.225971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.225971 (E_RNA) where: Base-Base interactions energy: -22.941 where: short stacking energy: -20.965 Base-Backbone interact. energy: -0.105 local terms energy: -49.179245 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -124.081417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.081417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.081417 (E_RNA) where: Base-Base interactions energy: -59.954 where: short stacking energy: -53.422 Base-Backbone interact. energy: -0.643 local terms energy: -63.483966 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -114.099361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.099361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.099361 (E_RNA) where: Base-Base interactions energy: -53.629 where: short stacking energy: -53.601 Base-Backbone interact. energy: -0.472 local terms energy: -59.998033 where: bonds (distance) C4'-P energy: -8.388 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -11.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -116.437879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.437879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.437879 (E_RNA) where: Base-Base interactions energy: -54.555 where: short stacking energy: -53.352 Base-Backbone interact. energy: -0.072 local terms energy: -61.810052 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -99.814087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.814087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.814087 (E_RNA) where: Base-Base interactions energy: -44.280 where: short stacking energy: -44.280 Base-Backbone interact. energy: -0.054 local terms energy: -55.480244 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -6.392 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: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -84.523858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.523858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.523858 (E_RNA) where: Base-Base interactions energy: -32.844 where: short stacking energy: -32.938 Base-Backbone interact. energy: -0.761 local terms energy: -50.918578 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -89.651496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.651496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.651496 (E_RNA) where: Base-Base interactions energy: -42.687 where: short stacking energy: -41.390 Base-Backbone interact. energy: -0.003 local terms energy: -46.962256 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -7.535 flat angles C4'-P-C4' energy: -5.663 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -8.038 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -81.087983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.087983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.087983 (E_RNA) where: Base-Base interactions energy: -35.733 where: short stacking energy: -29.482 Base-Backbone interact. energy: -0.012 local terms energy: -45.343426 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -7.438 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -72.260373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.260373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.260373 (E_RNA) where: Base-Base interactions energy: -24.601 where: short stacking energy: -21.004 Base-Backbone interact. energy: 0.433 local terms energy: -48.092023 where: bonds (distance) C4'-P energy: -9.816 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -6.239 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -83.137758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.137758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.137758 (E_RNA) where: Base-Base interactions energy: -34.294 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.068 local terms energy: -48.775647 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -81.887152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.887152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.887152 (E_RNA) where: Base-Base interactions energy: -37.552 where: short stacking energy: -35.990 Base-Backbone interact. energy: -0.544 local terms energy: -43.791430 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -9.713 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -4.967 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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -125.653669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.653669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.653669 (E_RNA) where: Base-Base interactions energy: -64.026 where: short stacking energy: -60.284 Base-Backbone interact. energy: -0.138 local terms energy: -61.489800 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -123.535360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.535360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.535360 (E_RNA) where: Base-Base interactions energy: -53.156 where: short stacking energy: -52.958 Base-Backbone interact. energy: -0.245 local terms energy: -70.134639 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -11.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -128.596742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.596742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.596742 (E_RNA) where: Base-Base interactions energy: -64.509 where: short stacking energy: -64.509 Base-Backbone interact. energy: -0.008 local terms energy: -64.080047 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -97.333459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.333459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.333459 (E_RNA) where: Base-Base interactions energy: -39.577 where: short stacking energy: -33.542 Base-Backbone interact. energy: 0.193 local terms energy: -57.949323 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -91.232393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.232393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.232393 (E_RNA) where: Base-Base interactions energy: -41.996 where: short stacking energy: -41.996 Base-Backbone interact. energy: 0.391 local terms energy: -49.627239 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -82.151831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.151831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.151831 (E_RNA) where: Base-Base interactions energy: -35.004 where: short stacking energy: -35.004 Base-Backbone interact. energy: -0.504 local terms energy: -46.643771 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: 1.258 tors. eta vs tors. theta energy: -4.887 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: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -101.773135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.773135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.773135 (E_RNA) where: Base-Base interactions energy: -43.385 where: short stacking energy: -41.673 Base-Backbone interact. energy: -0.060 local terms energy: -58.328432 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -74.311517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.311517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.311517 (E_RNA) where: Base-Base interactions energy: -26.747 where: short stacking energy: -24.971 Base-Backbone interact. energy: -0.112 local terms energy: -47.452483 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -71.071237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.071237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.071237 (E_RNA) where: Base-Base interactions energy: -24.073 where: short stacking energy: -23.727 Base-Backbone interact. energy: -0.051 local terms energy: -46.947785 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -74.740999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.740999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.740999 (E_RNA) where: Base-Base interactions energy: -30.234 where: short stacking energy: -30.234 Base-Backbone interact. energy: -0.034 local terms energy: -44.473170 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -6.441 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -126.455824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.455824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.455824 (E_RNA) where: Base-Base interactions energy: -59.856 where: short stacking energy: -60.140 Base-Backbone interact. energy: -0.037 local terms energy: -66.563611 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -16.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -107.897682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.897682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.897682 (E_RNA) where: Base-Base interactions energy: -52.663 where: short stacking energy: -47.365 Base-Backbone interact. energy: -1.001 local terms energy: -54.233849 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -7.842 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -109.111451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.111451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.111451 (E_RNA) where: Base-Base interactions energy: -47.819 where: short stacking energy: -46.802 Base-Backbone interact. energy: -0.181 local terms energy: -61.111120 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -9.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -96.885333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.885333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.885333 (E_RNA) where: Base-Base interactions energy: -38.362 where: short stacking energy: -37.554 Base-Backbone interact. energy: 0.105 local terms energy: -58.628283 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -7.300 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: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -85.382758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.382758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.382758 (E_RNA) where: Base-Base interactions energy: -37.026 where: short stacking energy: -36.600 Base-Backbone interact. energy: -0.182 local terms energy: -48.174700 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -86.571436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.571436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.571436 (E_RNA) where: Base-Base interactions energy: -34.002 where: short stacking energy: -34.751 Base-Backbone interact. energy: 0.436 local terms energy: -53.004652 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -10.220 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -89.076898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.076898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.076898 (E_RNA) where: Base-Base interactions energy: -37.508 where: short stacking energy: -36.920 Base-Backbone interact. energy: 0.562 local terms energy: -52.130800 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -6.992 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: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -80.542651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.542651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.542651 (E_RNA) where: Base-Base interactions energy: -29.611 where: short stacking energy: -28.935 Base-Backbone interact. energy: -0.126 local terms energy: -50.806162 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -76.296192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.296192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.296192 (E_RNA) where: Base-Base interactions energy: -30.990 where: short stacking energy: -30.990 Base-Backbone interact. energy: -0.220 local terms energy: -45.086064 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -3.493 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -71.269525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.269525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.269525 (E_RNA) where: Base-Base interactions energy: -30.843 where: short stacking energy: -30.731 Base-Backbone interact. energy: -0.108 local terms energy: -40.318703 where: bonds (distance) C4'-P energy: -8.106 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -2.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -121.949983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.949983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.949983 (E_RNA) where: Base-Base interactions energy: -56.148 where: short stacking energy: -54.102 Base-Backbone interact. energy: -0.107 local terms energy: -65.695671 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -11.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -121.388027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.388027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.388027 (E_RNA) where: Base-Base interactions energy: -50.468 where: short stacking energy: -50.468 Base-Backbone interact. energy: -0.001 local terms energy: -70.919761 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -14.880 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: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -124.066400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.066400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.066400 (E_RNA) where: Base-Base interactions energy: -59.310 where: short stacking energy: -55.502 Base-Backbone interact. energy: -0.787 local terms energy: -63.969467 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -103.575107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.575107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.575107 (E_RNA) where: Base-Base interactions energy: -44.952 where: short stacking energy: -44.952 Base-Backbone interact. energy: -0.027 local terms energy: -58.595946 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -93.194294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.194294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.194294 (E_RNA) where: Base-Base interactions energy: -40.655 where: short stacking energy: -37.912 Base-Backbone interact. energy: -0.178 local terms energy: -52.361740 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -4.690 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: 191 Temperature: 1.150000 Total energy: -89.658028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.658028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.658028 (E_RNA) where: Base-Base interactions energy: -36.713 where: short stacking energy: -36.604 Base-Backbone interact. energy: -0.094 local terms energy: -52.851018 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -3.983 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -85.264214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.264214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.264214 (E_RNA) where: Base-Base interactions energy: -41.765 where: short stacking energy: -41.246 Base-Backbone interact. energy: -0.013 local terms energy: -43.486730 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -8.528 flat angles C4'-P-C4' energy: -9.027 flat angles P-C4'-P energy: -7.600 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -88.409625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.409625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.409625 (E_RNA) where: Base-Base interactions energy: -46.086 where: short stacking energy: -44.458 Base-Backbone interact. energy: -0.116 local terms energy: -42.207523 where: bonds (distance) C4'-P energy: -4.602 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -11.057 flat angles P-C4'-P energy: -7.190 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -70.783406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.783406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.783406 (E_RNA) where: Base-Base interactions energy: -25.447 where: short stacking energy: -23.428 Base-Backbone interact. energy: -0.142 local terms energy: -45.194097 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -7.916 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -2.530 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: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -72.565547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.565547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.565547 (E_RNA) where: Base-Base interactions energy: -30.060 where: short stacking energy: -30.060 Base-Backbone interact. energy: -0.504 local terms energy: -42.001482 where: bonds (distance) C4'-P energy: -9.439 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -126.618652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.618652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.618652 (E_RNA) where: Base-Base interactions energy: -59.256 where: short stacking energy: -57.442 Base-Backbone interact. energy: -0.809 local terms energy: -66.553545 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -12.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -120.413275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.413275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.413275 (E_RNA) where: Base-Base interactions energy: -50.528 where: short stacking energy: -50.513 Base-Backbone interact. energy: -0.075 local terms energy: -69.810147 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -117.161375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.161375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.161375 (E_RNA) where: Base-Base interactions energy: -52.533 where: short stacking energy: -49.675 Base-Backbone interact. energy: -0.040 local terms energy: -64.588898 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -10.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -102.202242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.202242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.202242 (E_RNA) where: Base-Base interactions energy: -49.408 where: short stacking energy: -49.408 Base-Backbone interact. energy: -0.133 local terms energy: -52.661010 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -7.618 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: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -93.977526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.977526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.977526 (E_RNA) where: Base-Base interactions energy: -50.230 where: short stacking energy: -46.097 Base-Backbone interact. energy: -0.092 local terms energy: -43.655299 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -93.176812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.176812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.176812 (E_RNA) where: Base-Base interactions energy: -41.436 where: short stacking energy: -41.436 Base-Backbone interact. energy: -0.002 local terms energy: -51.738483 where: bonds (distance) C4'-P energy: -8.264 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -9.559 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -76.813920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.813920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.813920 (E_RNA) where: Base-Base interactions energy: -36.896 where: short stacking energy: -34.396 Base-Backbone interact. energy: -0.127 local terms energy: -39.790049 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -6.392 flat angles P-C4'-P energy: -3.573 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -85.681777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.681777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.681777 (E_RNA) where: Base-Base interactions energy: -34.077 where: short stacking energy: -34.077 Base-Backbone interact. energy: -0.095 local terms energy: -51.509709 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -77.361272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.361272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.361272 (E_RNA) where: Base-Base interactions energy: -26.898 where: short stacking energy: -24.107 Base-Backbone interact. energy: -0.040 local terms energy: -50.423434 where: bonds (distance) C4'-P energy: -9.753 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -83.634518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.634518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.634518 (E_RNA) where: Base-Base interactions energy: -36.470 where: short stacking energy: -36.470 Base-Backbone interact. energy: -0.003 local terms energy: -47.162362 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -129.610280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.610280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.610280 (E_RNA) where: Base-Base interactions energy: -61.013 where: short stacking energy: -57.908 Base-Backbone interact. energy: -0.323 local terms energy: -68.273963 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -120.227165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.227165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.227165 (E_RNA) where: Base-Base interactions energy: -54.117 where: short stacking energy: -47.947 Base-Backbone interact. energy: -1.184 local terms energy: -64.926218 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -106.553410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.553410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.553410 (E_RNA) where: Base-Base interactions energy: -50.190 where: short stacking energy: -48.011 Base-Backbone interact. energy: -0.287 local terms energy: -56.076330 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -5.904 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: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -102.335520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.335520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.335520 (E_RNA) where: Base-Base interactions energy: -47.731 where: short stacking energy: -46.721 Base-Backbone interact. energy: -0.108 local terms energy: -54.496421 where: bonds (distance) C4'-P energy: -8.248 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -97.108493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.108493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.108493 (E_RNA) where: Base-Base interactions energy: -34.808 where: short stacking energy: -34.808 Base-Backbone interact. energy: -0.212 local terms energy: -62.088225 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -9.403 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: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -95.000098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.000098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.000098 (E_RNA) where: Base-Base interactions energy: -34.816 where: short stacking energy: -34.816 Base-Backbone interact. energy: -0.015 local terms energy: -60.168728 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -83.739963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.739963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.739963 (E_RNA) where: Base-Base interactions energy: -34.121 where: short stacking energy: -34.121 Base-Backbone interact. energy: -0.658 local terms energy: -48.960809 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -8.658 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -78.397814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.397814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.397814 (E_RNA) where: Base-Base interactions energy: -31.772 where: short stacking energy: -32.372 Base-Backbone interact. energy: -1.390 local terms energy: -45.236293 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -7.982 flat angles P-C4'-P energy: -8.276 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: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -76.900718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.900718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.900718 (E_RNA) where: Base-Base interactions energy: -31.228 where: short stacking energy: -31.228 Base-Backbone interact. energy: -0.118 local terms energy: -45.553964 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -1.307 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: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -72.224551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.224551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.224551 (E_RNA) where: Base-Base interactions energy: -27.695 where: short stacking energy: -26.322 Base-Backbone interact. energy: -0.681 local terms energy: -43.848997 where: bonds (distance) C4'-P energy: -8.843 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: -5.505 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: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -121.824506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.824506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.824506 (E_RNA) where: Base-Base interactions energy: -60.293 where: short stacking energy: -59.948 Base-Backbone interact. energy: -0.068 local terms energy: -61.463513 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -13.619 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: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -113.916768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.916768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.916768 (E_RNA) where: Base-Base interactions energy: -55.000 where: short stacking energy: -53.759 Base-Backbone interact. energy: -0.069 local terms energy: -58.848022 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -11.758 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: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -106.265015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.265015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.265015 (E_RNA) where: Base-Base interactions energy: -49.530 where: short stacking energy: -49.530 Base-Backbone interact. energy: -0.103 local terms energy: -56.631877 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -12.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -108.388533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.388533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.388533 (E_RNA) where: Base-Base interactions energy: -50.729 where: short stacking energy: -50.729 Base-Backbone interact. energy: -0.061 local terms energy: -57.598156 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -89.584639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.584639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.584639 (E_RNA) where: Base-Base interactions energy: -34.665 where: short stacking energy: -33.500 Base-Backbone interact. energy: -0.193 local terms energy: -54.727134 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -107.503970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.503970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.503970 (E_RNA) where: Base-Base interactions energy: -47.131 where: short stacking energy: -44.500 Base-Backbone interact. energy: -0.002 local terms energy: -60.371467 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -10.801 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -79.535548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.535548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.535548 (E_RNA) where: Base-Base interactions energy: -28.910 where: short stacking energy: -28.910 Base-Backbone interact. energy: -0.112 local terms energy: -50.513533 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -10.421 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: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -72.573990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.573990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.573990 (E_RNA) where: Base-Base interactions energy: -26.542 where: short stacking energy: -25.856 Base-Backbone interact. energy: -0.067 local terms energy: -45.965372 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -76.864918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.864918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.864918 (E_RNA) where: Base-Base interactions energy: -36.370 where: short stacking energy: -34.442 Base-Backbone interact. energy: -0.140 local terms energy: -40.354232 where: bonds (distance) C4'-P energy: -8.784 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: 1.026 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -89.525278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.525278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.525278 (E_RNA) where: Base-Base interactions energy: -31.759 where: short stacking energy: -31.759 Base-Backbone interact. energy: -0.081 local terms energy: -57.685498 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -11.678 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: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -136.941910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.941910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.941910 (E_RNA) where: Base-Base interactions energy: -65.765 where: short stacking energy: -60.887 Base-Backbone interact. energy: -0.569 local terms energy: -70.608547 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -114.305272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.305272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.305272 (E_RNA) where: Base-Base interactions energy: -52.064 where: short stacking energy: -51.291 Base-Backbone interact. energy: -0.121 local terms energy: -62.120365 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -7.170 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: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -110.640262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.640262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.640262 (E_RNA) where: Base-Base interactions energy: -51.891 where: short stacking energy: -49.954 Base-Backbone interact. energy: -0.009 local terms energy: -58.739783 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -12.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -97.769582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.769582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.769582 (E_RNA) where: Base-Base interactions energy: -44.416 where: short stacking energy: -44.416 Base-Backbone interact. energy: -0.008 local terms energy: -53.345437 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -9.121 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -95.550799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.550799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.550799 (E_RNA) where: Base-Base interactions energy: -43.634 where: short stacking energy: -43.634 Base-Backbone interact. energy: -0.238 local terms energy: -51.678483 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -104.167176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.167176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.167176 (E_RNA) where: Base-Base interactions energy: -48.285 where: short stacking energy: -48.285 Base-Backbone interact. energy: -0.000 local terms energy: -55.881950 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -11.225 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -82.029381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.029381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.029381 (E_RNA) where: Base-Base interactions energy: -32.365 where: short stacking energy: -31.811 Base-Backbone interact. energy: -1.061 local terms energy: -48.603651 where: bonds (distance) C4'-P energy: -9.203 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -4.321 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -87.134368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.134368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.134368 (E_RNA) where: Base-Base interactions energy: -42.497 where: short stacking energy: -39.869 Base-Backbone interact. energy: -0.109 local terms energy: -44.528905 where: bonds (distance) C4'-P energy: -5.609 bonds (distance) P-C4' energy: -9.161 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -81.667081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.667081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.667081 (E_RNA) where: Base-Base interactions energy: -39.533 where: short stacking energy: -33.765 Base-Backbone interact. energy: -0.260 local terms energy: -41.874303 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -10.113 flat angles C4'-P-C4' energy: -9.644 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -71.463765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.463765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.463765 (E_RNA) where: Base-Base interactions energy: -31.443 where: short stacking energy: -25.671 Base-Backbone interact. energy: -0.339 local terms energy: -39.681665 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -9.168 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -139.409025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.409025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.409025 (E_RNA) where: Base-Base interactions energy: -68.554 where: short stacking energy: -68.554 Base-Backbone interact. energy: -0.000 local terms energy: -70.855081 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -19.766 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: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -131.064327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.064327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.064327 (E_RNA) where: Base-Base interactions energy: -64.011 where: short stacking energy: -64.011 Base-Backbone interact. energy: -0.000 local terms energy: -67.053555 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -116.137434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.137434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.137434 (E_RNA) where: Base-Base interactions energy: -57.506 where: short stacking energy: -56.284 Base-Backbone interact. energy: 0.242 local terms energy: -58.873842 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -9.774 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -95.557368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.557368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.557368 (E_RNA) where: Base-Base interactions energy: -42.345 where: short stacking energy: -42.345 Base-Backbone interact. energy: -0.127 local terms energy: -53.085395 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -8.452 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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -103.945802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.945802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.945802 (E_RNA) where: Base-Base interactions energy: -44.168 where: short stacking energy: -43.856 Base-Backbone interact. energy: -0.011 local terms energy: -59.767188 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -95.649315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.649315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.649315 (E_RNA) where: Base-Base interactions energy: -46.889 where: short stacking energy: -40.971 Base-Backbone interact. energy: -0.420 local terms energy: -48.340591 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -82.539657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.539657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.539657 (E_RNA) where: Base-Base interactions energy: -32.406 where: short stacking energy: -31.221 Base-Backbone interact. energy: -0.025 local terms energy: -50.109107 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -81.679086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.679086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.679086 (E_RNA) where: Base-Base interactions energy: -28.709 where: short stacking energy: -28.449 Base-Backbone interact. energy: -0.064 local terms energy: -52.906694 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -4.818 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: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -73.127678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.127678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.127678 (E_RNA) where: Base-Base interactions energy: -28.922 where: short stacking energy: -25.120 Base-Backbone interact. energy: -0.351 local terms energy: -43.854851 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -11.195 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -63.154048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.154048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.154048 (E_RNA) where: Base-Base interactions energy: -23.744 where: short stacking energy: -23.101 Base-Backbone interact. energy: -0.478 local terms energy: -38.931986 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -8.916 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: 2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -125.145176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.145176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.145176 (E_RNA) where: Base-Base interactions energy: -58.991 where: short stacking energy: -58.963 Base-Backbone interact. energy: -0.012 local terms energy: -66.142254 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -126.279322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.279322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.279322 (E_RNA) where: Base-Base interactions energy: -56.769 where: short stacking energy: -56.281 Base-Backbone interact. energy: -0.066 local terms energy: -69.443709 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -12.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -99.782877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.782877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.782877 (E_RNA) where: Base-Base interactions energy: -39.996 where: short stacking energy: -39.996 Base-Backbone interact. energy: -0.043 local terms energy: -59.743941 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -100.888853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.888853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.888853 (E_RNA) where: Base-Base interactions energy: -45.330 where: short stacking energy: -41.229 Base-Backbone interact. energy: -0.290 local terms energy: -55.269192 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -115.254670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.254670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.254670 (E_RNA) where: Base-Base interactions energy: -51.525 where: short stacking energy: -51.525 Base-Backbone interact. energy: -0.015 local terms energy: -63.714973 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -101.204388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.204388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.204388 (E_RNA) where: Base-Base interactions energy: -47.182 where: short stacking energy: -46.944 Base-Backbone interact. energy: 0.624 local terms energy: -54.645629 where: bonds (distance) C4'-P energy: -10.668 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -94.799990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.799990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.799990 (E_RNA) where: Base-Base interactions energy: -47.181 where: short stacking energy: -47.181 Base-Backbone interact. energy: -0.026 local terms energy: -47.593858 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -2.976 tors. eta vs tors. theta energy: -8.402 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: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -73.536365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.536365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.536365 (E_RNA) where: Base-Base interactions energy: -25.918 where: short stacking energy: -22.664 Base-Backbone interact. energy: -0.326 local terms energy: -47.292138 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -9.366 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: 0.397 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: 197 Temperature: 1.300000 Total energy: -71.856142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.856142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.856142 (E_RNA) where: Base-Base interactions energy: -25.083 where: short stacking energy: -25.083 Base-Backbone interact. energy: -0.127 local terms energy: -46.645595 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -10.293 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -65.409923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.409923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.409923 (E_RNA) where: Base-Base interactions energy: -24.541 where: short stacking energy: -21.300 Base-Backbone interact. energy: 0.766 local terms energy: -41.634771 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -10.359 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -138.369584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.369584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.369584 (E_RNA) where: Base-Base interactions energy: -69.562 where: short stacking energy: -69.562 Base-Backbone interact. energy: -0.001 local terms energy: -68.806777 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -19.572 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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -124.472969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.472969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.472969 (E_RNA) where: Base-Base interactions energy: -59.373 where: short stacking energy: -52.914 Base-Backbone interact. energy: -0.045 local terms energy: -65.054212 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -106.271730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.271730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.271730 (E_RNA) where: Base-Base interactions energy: -51.253 where: short stacking energy: -51.253 Base-Backbone interact. energy: -0.111 local terms energy: -54.906965 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -97.573509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.573509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.573509 (E_RNA) where: Base-Base interactions energy: -40.985 where: short stacking energy: -40.094 Base-Backbone interact. energy: -0.634 local terms energy: -55.954732 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -97.139967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.139967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.139967 (E_RNA) where: Base-Base interactions energy: -42.544 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.013 local terms energy: -54.583083 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -9.301 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -88.432138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.432138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.432138 (E_RNA) where: Base-Base interactions energy: -34.672 where: short stacking energy: -34.672 Base-Backbone interact. energy: -0.221 local terms energy: -53.538433 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -8.255 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -8.845 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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -82.729713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.729713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.729713 (E_RNA) where: Base-Base interactions energy: -36.135 where: short stacking energy: -33.964 Base-Backbone interact. energy: -0.510 local terms energy: -46.084396 where: bonds (distance) C4'-P energy: -6.766 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -4.357 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: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -81.675182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.675182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.675182 (E_RNA) where: Base-Base interactions energy: -33.238 where: short stacking energy: -33.238 Base-Backbone interact. energy: -0.023 local terms energy: -48.414076 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -73.612390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.612390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.612390 (E_RNA) where: Base-Base interactions energy: -26.006 where: short stacking energy: -26.006 Base-Backbone interact. energy: -0.180 local terms energy: -47.426474 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -3.493 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: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -80.832588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.832588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.832588 (E_RNA) where: Base-Base interactions energy: -36.599 where: short stacking energy: -33.784 Base-Backbone interact. energy: -0.163 local terms energy: -44.070033 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -125.413612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.413612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.413612 (E_RNA) where: Base-Base interactions energy: -52.733 where: short stacking energy: -52.733 Base-Backbone interact. energy: -0.103 local terms energy: -72.577138 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -118.781910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.781910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.781910 (E_RNA) where: Base-Base interactions energy: -59.271 where: short stacking energy: -59.271 Base-Backbone interact. energy: 0.462 local terms energy: -59.972550 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -13.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -115.554132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.554132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.554132 (E_RNA) where: Base-Base interactions energy: -49.975 where: short stacking energy: -49.975 Base-Backbone interact. energy: -0.001 local terms energy: -65.577580 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -13.814 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -98.109106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.109106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.109106 (E_RNA) where: Base-Base interactions energy: -48.013 where: short stacking energy: -39.352 Base-Backbone interact. energy: 0.315 local terms energy: -50.411283 where: bonds (distance) C4'-P energy: -8.205 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -98.815665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.815665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.815665 (E_RNA) where: Base-Base interactions energy: -43.840 where: short stacking energy: -38.063 Base-Backbone interact. energy: -0.037 local terms energy: -54.938527 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -10.274 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -11.747 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: 199 Temperature: 1.150000 Total energy: -83.406365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.406365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.406365 (E_RNA) where: Base-Base interactions energy: -38.355 where: short stacking energy: -38.355 Base-Backbone interact. energy: 1.289 local terms energy: -46.340248 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -9.821 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -81.589787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.589787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.589787 (E_RNA) where: Base-Base interactions energy: -30.202 where: short stacking energy: -30.202 Base-Backbone interact. energy: -0.089 local terms energy: -51.298505 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -79.331333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.331333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.331333 (E_RNA) where: Base-Base interactions energy: -30.816 where: short stacking energy: -30.816 Base-Backbone interact. energy: -0.129 local terms energy: -48.386447 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -74.086054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.086054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.086054 (E_RNA) where: Base-Base interactions energy: -30.927 where: short stacking energy: -30.436 Base-Backbone interact. energy: -0.272 local terms energy: -42.887668 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -9.193 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -71.858049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.858049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.858049 (E_RNA) where: Base-Base interactions energy: -25.664 where: short stacking energy: -21.788 Base-Backbone interact. energy: -0.896 local terms energy: -45.297850 where: bonds (distance) C4'-P energy: -10.193 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: 1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -123.180843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.180843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.180843 (E_RNA) where: Base-Base interactions energy: -60.569 where: short stacking energy: -57.220 Base-Backbone interact. energy: 0.134 local terms energy: -62.746439 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -13.948 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -124.050320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.050320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.050320 (E_RNA) where: Base-Base interactions energy: -58.184 where: short stacking energy: -58.184 Base-Backbone interact. energy: -0.041 local terms energy: -65.825211 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -17.102 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -126.261319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.261319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.261319 (E_RNA) where: Base-Base interactions energy: -56.983 where: short stacking energy: -56.983 Base-Backbone interact. energy: -0.054 local terms energy: -69.223978 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -107.933383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.933383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.933383 (E_RNA) where: Base-Base interactions energy: -45.252 where: short stacking energy: -39.797 Base-Backbone interact. energy: -0.015 local terms energy: -62.666673 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -90.297774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.297774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.297774 (E_RNA) where: Base-Base interactions energy: -38.702 where: short stacking energy: -38.702 Base-Backbone interact. energy: 0.419 local terms energy: -52.014938 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -6.556 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -92.442712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.442712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.442712 (E_RNA) where: Base-Base interactions energy: -43.545 where: short stacking energy: -39.028 Base-Backbone interact. energy: -1.438 local terms energy: -47.459613 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -6.027 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -7.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -81.969453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.969453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.969453 (E_RNA) where: Base-Base interactions energy: -38.558 where: short stacking energy: -39.058 Base-Backbone interact. energy: -0.294 local terms energy: -43.117782 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -85.063229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.063229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.063229 (E_RNA) where: Base-Base interactions energy: -34.302 where: short stacking energy: -33.918 Base-Backbone interact. energy: -0.145 local terms energy: -50.616344 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -6.364 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: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -81.049492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.049492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.049492 (E_RNA) where: Base-Base interactions energy: -29.135 where: short stacking energy: -29.135 Base-Backbone interact. energy: 0.802 local terms energy: -52.716752 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -67.636770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.636770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.636770 (E_RNA) where: Base-Base interactions energy: -23.428 where: short stacking energy: -22.174 Base-Backbone interact. energy: -0.149 local terms energy: -44.060241 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: 1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -123.586190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.586190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.586190 (E_RNA) where: Base-Base interactions energy: -60.614 where: short stacking energy: -60.614 Base-Backbone interact. energy: 0.194 local terms energy: -63.166541 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -14.800 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -124.317363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.317363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.317363 (E_RNA) where: Base-Base interactions energy: -58.069 where: short stacking energy: -58.069 Base-Backbone interact. energy: -0.041 local terms energy: -66.207504 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -10.437 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: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -121.425507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.425507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.425507 (E_RNA) where: Base-Base interactions energy: -57.381 where: short stacking energy: -57.381 Base-Backbone interact. energy: -0.011 local terms energy: -64.033674 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -15.810 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -99.916955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.916955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.916955 (E_RNA) where: Base-Base interactions energy: -39.527 where: short stacking energy: -39.527 Base-Backbone interact. energy: -0.003 local terms energy: -60.387226 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -98.068328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.068328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.068328 (E_RNA) where: Base-Base interactions energy: -36.766 where: short stacking energy: -36.766 Base-Backbone interact. energy: -0.019 local terms energy: -61.282411 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -93.725089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.725089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.725089 (E_RNA) where: Base-Base interactions energy: -46.760 where: short stacking energy: -42.222 Base-Backbone interact. energy: 1.945 local terms energy: -48.909720 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -86.624789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.624789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.624789 (E_RNA) where: Base-Base interactions energy: -34.197 where: short stacking energy: -34.197 Base-Backbone interact. energy: -0.006 local terms energy: -52.421763 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -7.622 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: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -82.268649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.268649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.268649 (E_RNA) where: Base-Base interactions energy: -29.241 where: short stacking energy: -28.217 Base-Backbone interact. energy: -0.294 local terms energy: -52.734124 where: bonds (distance) C4'-P energy: -9.008 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -77.678073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.678073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.678073 (E_RNA) where: Base-Base interactions energy: -31.981 where: short stacking energy: -31.981 Base-Backbone interact. energy: -0.079 local terms energy: -45.617457 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -10.716 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -67.522332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.522332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.522332 (E_RNA) where: Base-Base interactions energy: -21.703 where: short stacking energy: -20.326 Base-Backbone interact. energy: 0.006 local terms energy: -45.824879 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -121.209566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.209566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.209566 (E_RNA) where: Base-Base interactions energy: -56.425 where: short stacking energy: -56.425 Base-Backbone interact. energy: -0.002 local terms energy: -64.782703 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -13.002 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -115.674958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.674958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.674958 (E_RNA) where: Base-Base interactions energy: -51.581 where: short stacking energy: -51.581 Base-Backbone interact. energy: -0.037 local terms energy: -64.056639 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -116.886043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.886043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.886043 (E_RNA) where: Base-Base interactions energy: -49.972 where: short stacking energy: -47.679 Base-Backbone interact. energy: -0.028 local terms energy: -66.886187 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -14.338 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: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -100.968361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.968361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.968361 (E_RNA) where: Base-Base interactions energy: -37.659 where: short stacking energy: -35.418 Base-Backbone interact. energy: -0.089 local terms energy: -63.220617 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -7.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -93.628814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.628814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.628814 (E_RNA) where: Base-Base interactions energy: -43.275 where: short stacking energy: -43.275 Base-Backbone interact. energy: -0.028 local terms energy: -50.326152 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -89.937713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.937713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.937713 (E_RNA) where: Base-Base interactions energy: -34.372 where: short stacking energy: -30.836 Base-Backbone interact. energy: -0.230 local terms energy: -55.335785 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -87.851092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.851092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.851092 (E_RNA) where: Base-Base interactions energy: -30.666 where: short stacking energy: -30.666 Base-Backbone interact. energy: -0.088 local terms energy: -57.096889 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -9.868 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -77.812246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.812246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.812246 (E_RNA) where: Base-Base interactions energy: -21.794 where: short stacking energy: -21.192 Base-Backbone interact. energy: 0.198 local terms energy: -56.216135 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -7.780 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: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -78.956681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.956681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.956681 (E_RNA) where: Base-Base interactions energy: -29.657 where: short stacking energy: -28.607 Base-Backbone interact. energy: -0.216 local terms energy: -49.083973 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -72.944907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.944907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.944907 (E_RNA) where: Base-Base interactions energy: -31.909 where: short stacking energy: -30.653 Base-Backbone interact. energy: -0.094 local terms energy: -40.941391 where: bonds (distance) C4'-P energy: -7.326 bonds (distance) P-C4' energy: -10.285 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -128.346113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.346113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.346113 (E_RNA) where: Base-Base interactions energy: -62.802 where: short stacking energy: -62.902 Base-Backbone interact. energy: -0.000 local terms energy: -65.544059 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -127.115799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.115799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.115799 (E_RNA) where: Base-Base interactions energy: -66.053 where: short stacking energy: -61.357 Base-Backbone interact. energy: 0.218 local terms energy: -61.281098 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -119.103251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.103251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.103251 (E_RNA) where: Base-Base interactions energy: -63.346 where: short stacking energy: -58.418 Base-Backbone interact. energy: 1.470 local terms energy: -57.226584 where: bonds (distance) C4'-P energy: -9.906 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -13.181 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: 203 Temperature: 1.050000 Total energy: -104.765676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.765676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.765676 (E_RNA) where: Base-Base interactions energy: -42.589 where: short stacking energy: -42.589 Base-Backbone interact. energy: -0.260 local terms energy: -61.916115 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -9.748 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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -103.609882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.609882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.609882 (E_RNA) where: Base-Base interactions energy: -43.772 where: short stacking energy: -43.772 Base-Backbone interact. energy: -0.101 local terms energy: -59.736618 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -93.400440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.400440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.400440 (E_RNA) where: Base-Base interactions energy: -40.634 where: short stacking energy: -40.634 Base-Backbone interact. energy: -0.543 local terms energy: -52.223412 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -82.465467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.465467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.465467 (E_RNA) where: Base-Base interactions energy: -28.459 where: short stacking energy: -28.459 Base-Backbone interact. energy: -0.116 local terms energy: -53.890210 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -82.651081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.651081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.651081 (E_RNA) where: Base-Base interactions energy: -30.202 where: short stacking energy: -30.202 Base-Backbone interact. energy: -0.075 local terms energy: -52.374346 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -78.613937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.613937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.613937 (E_RNA) where: Base-Base interactions energy: -34.315 where: short stacking energy: -32.530 Base-Backbone interact. energy: -0.199 local terms energy: -44.100373 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -78.009328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.009328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.009328 (E_RNA) where: Base-Base interactions energy: -26.032 where: short stacking energy: -25.806 Base-Backbone interact. energy: -0.184 local terms energy: -51.792869 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -1.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -130.818540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.818540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.818540 (E_RNA) where: Base-Base interactions energy: -60.718 where: short stacking energy: -60.718 Base-Backbone interact. energy: -0.002 local terms energy: -70.098791 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -129.317176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.317176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.317176 (E_RNA) where: Base-Base interactions energy: -62.322 where: short stacking energy: -61.702 Base-Backbone interact. energy: -0.197 local terms energy: -66.797436 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -14.621 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -115.259249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.259249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.259249 (E_RNA) where: Base-Base interactions energy: -54.505 where: short stacking energy: -54.505 Base-Backbone interact. energy: -0.081 local terms energy: -60.673139 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -11.493 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: 204 Temperature: 1.050000 Total energy: -94.886938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.886938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.886938 (E_RNA) where: Base-Base interactions energy: -39.221 where: short stacking energy: -38.599 Base-Backbone interact. energy: -0.039 local terms energy: -55.626940 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -87.287016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.287016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.287016 (E_RNA) where: Base-Base interactions energy: -34.035 where: short stacking energy: -34.035 Base-Backbone interact. energy: -0.250 local terms energy: -53.001918 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -86.278028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.278028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.278028 (E_RNA) where: Base-Base interactions energy: -32.997 where: short stacking energy: -32.997 Base-Backbone interact. energy: -0.237 local terms energy: -53.044681 where: bonds (distance) C4'-P energy: -10.565 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -80.681933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.681933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.681933 (E_RNA) where: Base-Base interactions energy: -33.990 where: short stacking energy: -33.343 Base-Backbone interact. energy: -0.029 local terms energy: -46.662983 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -10.311 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -4.840 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: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -80.380218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.380218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.380218 (E_RNA) where: Base-Base interactions energy: -27.253 where: short stacking energy: -27.253 Base-Backbone interact. energy: -0.134 local terms energy: -52.993130 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -74.888048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.888048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.888048 (E_RNA) where: Base-Base interactions energy: -28.923 where: short stacking energy: -28.923 Base-Backbone interact. energy: -0.139 local terms energy: -45.825724 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -9.374 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -63.745828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.745828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.745828 (E_RNA) where: Base-Base interactions energy: -20.930 where: short stacking energy: -19.214 Base-Backbone interact. energy: -1.332 local terms energy: -41.484217 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: 3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -122.931357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.931357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.931357 (E_RNA) where: Base-Base interactions energy: -57.401 where: short stacking energy: -56.197 Base-Backbone interact. energy: -0.029 local terms energy: -65.501357 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -114.473956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.473956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.473956 (E_RNA) where: Base-Base interactions energy: -50.697 where: short stacking energy: -50.697 Base-Backbone interact. energy: -0.022 local terms energy: -63.754598 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -14.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -112.407686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.407686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.407686 (E_RNA) where: Base-Base interactions energy: -51.176 where: short stacking energy: -51.025 Base-Backbone interact. energy: -0.039 local terms energy: -61.192677 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -12.243 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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -111.859017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.859017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.859017 (E_RNA) where: Base-Base interactions energy: -49.049 where: short stacking energy: -49.049 Base-Backbone interact. energy: -0.002 local terms energy: -62.807845 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -103.160394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.160394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.160394 (E_RNA) where: Base-Base interactions energy: -41.564 where: short stacking energy: -41.564 Base-Backbone interact. energy: -0.010 local terms energy: -61.586802 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -11.066 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: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -94.808342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.808342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.808342 (E_RNA) where: Base-Base interactions energy: -37.909 where: short stacking energy: -37.909 Base-Backbone interact. energy: 2.108 local terms energy: -59.007637 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -86.409254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.409254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.409254 (E_RNA) where: Base-Base interactions energy: -31.043 where: short stacking energy: -30.037 Base-Backbone interact. energy: -1.299 local terms energy: -54.066903 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -82.153975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.153975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.153975 (E_RNA) where: Base-Base interactions energy: -29.272 where: short stacking energy: -23.965 Base-Backbone interact. energy: -0.247 local terms energy: -52.634622 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -75.700752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.700752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.700752 (E_RNA) where: Base-Base interactions energy: -20.346 where: short stacking energy: -20.346 Base-Backbone interact. energy: -0.128 local terms energy: -55.226579 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -72.863502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.863502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.863502 (E_RNA) where: Base-Base interactions energy: -30.821 where: short stacking energy: -30.821 Base-Backbone interact. energy: -0.510 local terms energy: -41.532396 where: bonds (distance) C4'-P energy: -10.197 bonds (distance) P-C4' energy: -9.220 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -128.890978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.890978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.890978 (E_RNA) where: Base-Base interactions energy: -58.393 where: short stacking energy: -58.693 Base-Backbone interact. energy: -0.335 local terms energy: -70.163760 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -13.567 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -112.212995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.212995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.212995 (E_RNA) where: Base-Base interactions energy: -49.627 where: short stacking energy: -49.627 Base-Backbone interact. energy: -0.001 local terms energy: -62.585522 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -112.391605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.391605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.391605 (E_RNA) where: Base-Base interactions energy: -51.163 where: short stacking energy: -50.444 Base-Backbone interact. energy: 0.071 local terms energy: -61.299647 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -101.780461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.780461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.780461 (E_RNA) where: Base-Base interactions energy: -40.256 where: short stacking energy: -38.989 Base-Backbone interact. energy: -0.725 local terms energy: -60.799859 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -92.154483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.154483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.154483 (E_RNA) where: Base-Base interactions energy: -36.040 where: short stacking energy: -29.363 Base-Backbone interact. energy: -0.073 local terms energy: -56.041334 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -89.385120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.385120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.385120 (E_RNA) where: Base-Base interactions energy: -34.501 where: short stacking energy: -29.825 Base-Backbone interact. energy: -0.044 local terms energy: -54.840042 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -7.166 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: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -91.548816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.548816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.548816 (E_RNA) where: Base-Base interactions energy: -36.100 where: short stacking energy: -36.545 Base-Backbone interact. energy: -0.187 local terms energy: -55.261762 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -75.562172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.562172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.562172 (E_RNA) where: Base-Base interactions energy: -29.690 where: short stacking energy: -28.560 Base-Backbone interact. energy: 0.008 local terms energy: -45.880291 where: bonds (distance) C4'-P energy: -8.248 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -3.147 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: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -76.018113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.018113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.018113 (E_RNA) where: Base-Base interactions energy: -26.476 where: short stacking energy: -26.476 Base-Backbone interact. energy: -0.010 local terms energy: -49.532138 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -9.269 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -75.282664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.282664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.282664 (E_RNA) where: Base-Base interactions energy: -27.430 where: short stacking energy: -27.400 Base-Backbone interact. energy: -0.333 local terms energy: -47.519858 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -7.762 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -130.558552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.558552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.558552 (E_RNA) where: Base-Base interactions energy: -64.965 where: short stacking energy: -64.504 Base-Backbone interact. energy: -0.018 local terms energy: -65.575910 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -11.700 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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -106.586770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.586770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.586770 (E_RNA) where: Base-Base interactions energy: -50.496 where: short stacking energy: -47.228 Base-Backbone interact. energy: -0.349 local terms energy: -55.741542 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -104.680476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.680476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.680476 (E_RNA) where: Base-Base interactions energy: -37.128 where: short stacking energy: -37.128 Base-Backbone interact. energy: -0.654 local terms energy: -66.898585 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -112.473807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.473807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.473807 (E_RNA) where: Base-Base interactions energy: -54.304 where: short stacking energy: -54.304 Base-Backbone interact. energy: -0.521 local terms energy: -57.648911 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -7.589 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -98.210907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.210907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.210907 (E_RNA) where: Base-Base interactions energy: -44.402 where: short stacking energy: -44.402 Base-Backbone interact. energy: -0.170 local terms energy: -53.638719 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -90.033782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.033782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.033782 (E_RNA) where: Base-Base interactions energy: -37.777 where: short stacking energy: -37.777 Base-Backbone interact. energy: -0.851 local terms energy: -51.406201 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -10.410 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -83.119496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.119496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.119496 (E_RNA) where: Base-Base interactions energy: -36.967 where: short stacking energy: -36.967 Base-Backbone interact. energy: -0.139 local terms energy: -46.013508 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -80.724490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.724490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.724490 (E_RNA) where: Base-Base interactions energy: -30.222 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.389 local terms energy: -50.113730 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -6.557 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -77.789145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.789145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.789145 (E_RNA) where: Base-Base interactions energy: -32.391 where: short stacking energy: -23.548 Base-Backbone interact. energy: -0.497 local terms energy: -44.901849 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -69.404855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.404855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.404855 (E_RNA) where: Base-Base interactions energy: -22.946 where: short stacking energy: -21.261 Base-Backbone interact. energy: -0.842 local terms energy: -45.616889 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -8.808 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -120.597226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.597226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.597226 (E_RNA) where: Base-Base interactions energy: -55.348 where: short stacking energy: -55.147 Base-Backbone interact. energy: -0.086 local terms energy: -65.162938 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -115.303028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.303028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.303028 (E_RNA) where: Base-Base interactions energy: -52.513 where: short stacking energy: -52.513 Base-Backbone interact. energy: -0.002 local terms energy: -62.788252 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -120.950981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.950981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.950981 (E_RNA) where: Base-Base interactions energy: -60.428 where: short stacking energy: -55.548 Base-Backbone interact. energy: -0.821 local terms energy: -59.702069 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -96.609375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.609375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.609375 (E_RNA) where: Base-Base interactions energy: -44.263 where: short stacking energy: -44.263 Base-Backbone interact. energy: -0.100 local terms energy: -52.246325 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -6.646 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -101.022688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.022688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.022688 (E_RNA) where: Base-Base interactions energy: -44.786 where: short stacking energy: -44.297 Base-Backbone interact. energy: -0.204 local terms energy: -56.032810 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -11.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -87.622545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.622545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.622545 (E_RNA) where: Base-Base interactions energy: -33.883 where: short stacking energy: -33.883 Base-Backbone interact. energy: -0.506 local terms energy: -53.232998 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -10.179 flat angles C4'-P-C4' energy: -11.398 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -4.132 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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -82.861545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.861545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.861545 (E_RNA) where: Base-Base interactions energy: -32.513 where: short stacking energy: -32.474 Base-Backbone interact. energy: -0.050 local terms energy: -50.298474 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -10.761 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -88.511389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.511389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.511389 (E_RNA) where: Base-Base interactions energy: -34.741 where: short stacking energy: -32.155 Base-Backbone interact. energy: -0.044 local terms energy: -53.726440 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -7.878 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -82.078076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.078076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.078076 (E_RNA) where: Base-Base interactions energy: -32.410 where: short stacking energy: -31.361 Base-Backbone interact. energy: 1.907 local terms energy: -51.575148 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -74.374184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.374184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.374184 (E_RNA) where: Base-Base interactions energy: -23.569 where: short stacking energy: -22.267 Base-Backbone interact. energy: -0.224 local terms energy: -50.581354 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -133.366570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.366570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.366570 (E_RNA) where: Base-Base interactions energy: -63.591 where: short stacking energy: -57.746 Base-Backbone interact. energy: -0.952 local terms energy: -68.823214 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -108.238962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.238962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.238962 (E_RNA) where: Base-Base interactions energy: -47.020 where: short stacking energy: -45.769 Base-Backbone interact. energy: -0.025 local terms energy: -61.194233 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -8.338 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -118.202346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.202346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.202346 (E_RNA) where: Base-Base interactions energy: -48.232 where: short stacking energy: -48.232 Base-Backbone interact. energy: -0.349 local terms energy: -69.621418 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -12.008 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: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -107.509400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.509400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.509400 (E_RNA) where: Base-Base interactions energy: -42.189 where: short stacking energy: -39.651 Base-Backbone interact. energy: -0.140 local terms energy: -65.179919 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -96.892626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.892626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.892626 (E_RNA) where: Base-Base interactions energy: -45.068 where: short stacking energy: -45.068 Base-Backbone interact. energy: -0.329 local terms energy: -51.496318 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -90.080615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.080615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.080615 (E_RNA) where: Base-Base interactions energy: -43.214 where: short stacking energy: -43.214 Base-Backbone interact. energy: -0.168 local terms energy: -46.698223 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -0.104 tors. eta vs tors. theta energy: -7.664 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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -83.204120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.204120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.204120 (E_RNA) where: Base-Base interactions energy: -30.199 where: short stacking energy: -30.199 Base-Backbone interact. energy: -0.089 local terms energy: -52.915329 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -3.166 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: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -73.422465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.422465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.422465 (E_RNA) where: Base-Base interactions energy: -25.218 where: short stacking energy: -23.597 Base-Backbone interact. energy: -0.198 local terms energy: -48.005946 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -84.051765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.051765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.051765 (E_RNA) where: Base-Base interactions energy: -32.121 where: short stacking energy: -31.386 Base-Backbone interact. energy: -0.111 local terms energy: -51.819516 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -82.558300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.558300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.558300 (E_RNA) where: Base-Base interactions energy: -28.177 where: short stacking energy: -28.177 Base-Backbone interact. energy: -0.220 local terms energy: -54.161140 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -10.287 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -126.220232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.220232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.220232 (E_RNA) where: Base-Base interactions energy: -57.395 where: short stacking energy: -57.395 Base-Backbone interact. energy: -0.017 local terms energy: -68.808029 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -16.964 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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -107.551039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.551039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.551039 (E_RNA) where: Base-Base interactions energy: -46.421 where: short stacking energy: -44.333 Base-Backbone interact. energy: -0.732 local terms energy: -60.397823 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -116.829472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.829472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.829472 (E_RNA) where: Base-Base interactions energy: -52.660 where: short stacking energy: -52.660 Base-Backbone interact. energy: -0.198 local terms energy: -63.972046 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -14.734 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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -108.462125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.462125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.462125 (E_RNA) where: Base-Base interactions energy: -42.636 where: short stacking energy: -40.228 Base-Backbone interact. energy: -0.293 local terms energy: -65.533124 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -95.922522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.922522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.922522 (E_RNA) where: Base-Base interactions energy: -40.950 where: short stacking energy: -36.103 Base-Backbone interact. energy: -0.106 local terms energy: -54.865777 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -82.155110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.155110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.155110 (E_RNA) where: Base-Base interactions energy: -32.714 where: short stacking energy: -30.746 Base-Backbone interact. energy: -0.152 local terms energy: -49.289045 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -3.504 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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -96.762672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.762672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.762672 (E_RNA) where: Base-Base interactions energy: -42.487 where: short stacking energy: -42.231 Base-Backbone interact. energy: -0.131 local terms energy: -54.144522 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -82.321056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.321056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.321056 (E_RNA) where: Base-Base interactions energy: -27.185 where: short stacking energy: -27.185 Base-Backbone interact. energy: -0.122 local terms energy: -55.013833 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -6.749 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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -75.857181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.857181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.857181 (E_RNA) where: Base-Base interactions energy: -24.443 where: short stacking energy: -24.443 Base-Backbone interact. energy: 1.084 local terms energy: -52.498464 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -9.267 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: 210 Temperature: 1.350000 Total energy: -69.735117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.735117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.735117 (E_RNA) where: Base-Base interactions energy: -19.405 where: short stacking energy: -19.405 Base-Backbone interact. energy: 0.243 local terms energy: -50.572435 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -2.992 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: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -129.482468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.482468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.482468 (E_RNA) where: Base-Base interactions energy: -64.684 where: short stacking energy: -64.684 Base-Backbone interact. energy: -0.001 local terms energy: -64.796812 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -13.723 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -125.088760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.088760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.088760 (E_RNA) where: Base-Base interactions energy: -59.135 where: short stacking energy: -59.135 Base-Backbone interact. energy: -0.006 local terms energy: -65.947494 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -101.645956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.645956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.645956 (E_RNA) where: Base-Base interactions energy: -46.672 where: short stacking energy: -42.270 Base-Backbone interact. energy: -1.038 local terms energy: -53.936028 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -100.750508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.750508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.750508 (E_RNA) where: Base-Base interactions energy: -46.183 where: short stacking energy: -40.217 Base-Backbone interact. energy: -0.511 local terms energy: -54.056061 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -7.815 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -93.740280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.740280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.740280 (E_RNA) where: Base-Base interactions energy: -36.223 where: short stacking energy: -35.672 Base-Backbone interact. energy: -0.000 local terms energy: -57.516442 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -90.913195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.913195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.913195 (E_RNA) where: Base-Base interactions energy: -34.150 where: short stacking energy: -33.616 Base-Backbone interact. energy: -0.343 local terms energy: -56.420149 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -80.490439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.490439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.490439 (E_RNA) where: Base-Base interactions energy: -33.541 where: short stacking energy: -33.541 Base-Backbone interact. energy: 0.012 local terms energy: -46.961811 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -77.906086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.906086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.906086 (E_RNA) where: Base-Base interactions energy: -32.330 where: short stacking energy: -26.737 Base-Backbone interact. energy: 0.450 local terms energy: -46.026122 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -73.805471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.805471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.805471 (E_RNA) where: Base-Base interactions energy: -24.370 where: short stacking energy: -24.370 Base-Backbone interact. energy: -0.102 local terms energy: -49.333749 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -8.577 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: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -69.798133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.798133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.798133 (E_RNA) where: Base-Base interactions energy: -30.906 where: short stacking energy: -30.906 Base-Backbone interact. energy: -0.115 local terms energy: -38.776586 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -10.775 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -0.533 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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -139.158670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.158670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.158670 (E_RNA) where: Base-Base interactions energy: -63.861 where: short stacking energy: -63.861 Base-Backbone interact. energy: -0.000 local terms energy: -75.297187 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -110.435633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.435633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.435633 (E_RNA) where: Base-Base interactions energy: -47.721 where: short stacking energy: -47.721 Base-Backbone interact. energy: -0.611 local terms energy: -62.103442 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -9.027 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: 212 Temperature: 1.000000 Total energy: -106.192852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.192852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.192852 (E_RNA) where: Base-Base interactions energy: -40.859 where: short stacking energy: -40.859 Base-Backbone interact. energy: -0.243 local terms energy: -65.090595 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -107.176116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.176116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.176116 (E_RNA) where: Base-Base interactions energy: -46.626 where: short stacking energy: -45.771 Base-Backbone interact. energy: -0.000 local terms energy: -60.549898 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -14.557 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: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -97.943520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.943520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.943520 (E_RNA) where: Base-Base interactions energy: -44.806 where: short stacking energy: -43.515 Base-Backbone interact. energy: -0.113 local terms energy: -53.024416 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -88.803233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.803233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.803233 (E_RNA) where: Base-Base interactions energy: -36.259 where: short stacking energy: -35.679 Base-Backbone interact. energy: -0.010 local terms energy: -52.533376 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -91.969136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.969136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.969136 (E_RNA) where: Base-Base interactions energy: -41.710 where: short stacking energy: -41.710 Base-Backbone interact. energy: -0.005 local terms energy: -50.254235 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -10.902 flat angles P-C4'-P energy: -7.790 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: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -83.533145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.533145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.533145 (E_RNA) where: Base-Base interactions energy: -33.109 where: short stacking energy: -30.502 Base-Backbone interact. energy: -0.412 local terms energy: -50.012075 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: 0.073 tors. eta vs tors. theta energy: -6.115 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -77.616776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.616776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.616776 (E_RNA) where: Base-Base interactions energy: -32.945 where: short stacking energy: -31.113 Base-Backbone interact. energy: -0.201 local terms energy: -44.470666 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -6.814 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -79.921747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.921747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.921747 (E_RNA) where: Base-Base interactions energy: -31.472 where: short stacking energy: -31.032 Base-Backbone interact. energy: 1.370 local terms energy: -49.819474 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -9.452 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -4.038 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: 213 Temperature: 0.900000 Total energy: -137.587961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.587961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.587961 (E_RNA) where: Base-Base interactions energy: -65.474 where: short stacking energy: -65.474 Base-Backbone interact. energy: -0.000 local terms energy: -72.113802 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -123.625333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.625333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.625333 (E_RNA) where: Base-Base interactions energy: -62.916 where: short stacking energy: -62.916 Base-Backbone interact. energy: -0.098 local terms energy: -60.611344 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -4.479 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -127.914316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.914316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.914316 (E_RNA) where: Base-Base interactions energy: -62.819 where: short stacking energy: -62.819 Base-Backbone interact. energy: -0.001 local terms energy: -65.094894 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -103.969445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.969445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.969445 (E_RNA) where: Base-Base interactions energy: -51.785 where: short stacking energy: -50.678 Base-Backbone interact. energy: -0.010 local terms energy: -52.174122 where: bonds (distance) C4'-P energy: -8.715 bonds (distance) P-C4' energy: -7.147 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -12.222 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -92.027487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.027487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.027487 (E_RNA) where: Base-Base interactions energy: -37.895 where: short stacking energy: -34.894 Base-Backbone interact. energy: -0.174 local terms energy: -53.958164 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -91.305368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.305368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.305368 (E_RNA) where: Base-Base interactions energy: -46.151 where: short stacking energy: -46.151 Base-Backbone interact. energy: -0.082 local terms energy: -45.072776 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -9.062 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -91.445166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.445166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.445166 (E_RNA) where: Base-Base interactions energy: -36.658 where: short stacking energy: -36.656 Base-Backbone interact. energy: -0.015 local terms energy: -54.771341 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -9.887 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -6.520 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: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -77.085459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.085459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.085459 (E_RNA) where: Base-Base interactions energy: -27.666 where: short stacking energy: -25.609 Base-Backbone interact. energy: -0.007 local terms energy: -49.412736 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -68.044559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.044559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.044559 (E_RNA) where: Base-Base interactions energy: -20.267 where: short stacking energy: -20.267 Base-Backbone interact. energy: -0.336 local terms energy: -47.441466 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -73.696059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.696059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.696059 (E_RNA) where: Base-Base interactions energy: -22.953 where: short stacking energy: -22.953 Base-Backbone interact. energy: -0.172 local terms energy: -50.570147 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -10.048 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -138.237325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.237325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.237325 (E_RNA) where: Base-Base interactions energy: -62.690 where: short stacking energy: -62.690 Base-Backbone interact. energy: -0.000 local terms energy: -75.547235 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -108.712459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.712459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.712459 (E_RNA) where: Base-Base interactions energy: -42.950 where: short stacking energy: -43.250 Base-Backbone interact. energy: -0.101 local terms energy: -65.661342 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -112.259087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.259087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.259087 (E_RNA) where: Base-Base interactions energy: -50.488 where: short stacking energy: -50.488 Base-Backbone interact. energy: -0.030 local terms energy: -61.741308 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -11.450 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -12.875 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: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -93.479370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.479370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.479370 (E_RNA) where: Base-Base interactions energy: -43.439 where: short stacking energy: -41.840 Base-Backbone interact. energy: -0.007 local terms energy: -50.034127 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -4.697 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -99.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.532330 (E_RNA) where: Base-Base interactions energy: -44.885 where: short stacking energy: -44.885 Base-Backbone interact. energy: 1.098 local terms energy: -55.745863 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -8.646 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -11.950 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -84.143352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.143352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.143352 (E_RNA) where: Base-Base interactions energy: -30.695 where: short stacking energy: -30.695 Base-Backbone interact. energy: -0.016 local terms energy: -53.431836 where: bonds (distance) C4'-P energy: -9.107 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -5.100 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -88.560810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.560810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.560810 (E_RNA) where: Base-Base interactions energy: -36.578 where: short stacking energy: -36.578 Base-Backbone interact. energy: -0.221 local terms energy: -51.762489 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -9.495 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -11.746 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: 214 Temperature: 1.250000 Total energy: -84.359248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.359248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.359248 (E_RNA) where: Base-Base interactions energy: -32.477 where: short stacking energy: -29.602 Base-Backbone interact. energy: 0.890 local terms energy: -52.771794 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -78.895653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.895653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.895653 (E_RNA) where: Base-Base interactions energy: -33.630 where: short stacking energy: -33.082 Base-Backbone interact. energy: -0.808 local terms energy: -44.458280 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -4.514 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: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -81.105861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.105861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.105861 (E_RNA) where: Base-Base interactions energy: -35.587 where: short stacking energy: -29.504 Base-Backbone interact. energy: 0.163 local terms energy: -45.681883 where: bonds (distance) C4'-P energy: -8.558 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -129.683826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.683826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.683826 (E_RNA) where: Base-Base interactions energy: -61.590 where: short stacking energy: -61.590 Base-Backbone interact. energy: -0.002 local terms energy: -68.092092 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -108.027619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.027619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.027619 (E_RNA) where: Base-Base interactions energy: -47.737 where: short stacking energy: -47.737 Base-Backbone interact. energy: -0.053 local terms energy: -60.237646 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -110.681946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.681946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.681946 (E_RNA) where: Base-Base interactions energy: -44.682 where: short stacking energy: -44.682 Base-Backbone interact. energy: -0.002 local terms energy: -65.997554 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -109.792805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.792805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.792805 (E_RNA) where: Base-Base interactions energy: -48.861 where: short stacking energy: -46.038 Base-Backbone interact. energy: 0.584 local terms energy: -61.515667 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -100.534701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.534701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.534701 (E_RNA) where: Base-Base interactions energy: -46.827 where: short stacking energy: -46.827 Base-Backbone interact. energy: -0.003 local terms energy: -53.704857 where: bonds (distance) C4'-P energy: -10.340 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -88.208308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.208308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.208308 (E_RNA) where: Base-Base interactions energy: -36.095 where: short stacking energy: -36.095 Base-Backbone interact. energy: -0.086 local terms energy: -52.027743 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -89.944130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.944130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.944130 (E_RNA) where: Base-Base interactions energy: -41.246 where: short stacking energy: -39.591 Base-Backbone interact. energy: -0.068 local terms energy: -48.629531 where: bonds (distance) C4'-P energy: -9.753 bonds (distance) P-C4' energy: -11.159 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -9.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -82.856561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.856561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.856561 (E_RNA) where: Base-Base interactions energy: -35.313 where: short stacking energy: -34.671 Base-Backbone interact. energy: -1.378 local terms energy: -46.166240 where: bonds (distance) C4'-P energy: -7.615 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -6.115 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: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -72.030149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.030149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.030149 (E_RNA) where: Base-Base interactions energy: -31.694 where: short stacking energy: -31.694 Base-Backbone interact. energy: -0.096 local terms energy: -40.240513 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -68.404878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.404878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.404878 (E_RNA) where: Base-Base interactions energy: -29.265 where: short stacking energy: -28.858 Base-Backbone interact. energy: -0.566 local terms energy: -38.573901 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -122.564371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.564371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.564371 (E_RNA) where: Base-Base interactions energy: -55.514 where: short stacking energy: -54.559 Base-Backbone interact. energy: -0.017 local terms energy: -67.033904 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -13.060 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -117.782516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.782516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.782516 (E_RNA) where: Base-Base interactions energy: -57.025 where: short stacking energy: -57.025 Base-Backbone interact. energy: -0.007 local terms energy: -60.750871 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -110.085570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.085570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.085570 (E_RNA) where: Base-Base interactions energy: -51.024 where: short stacking energy: -48.934 Base-Backbone interact. energy: -0.100 local terms energy: -58.961793 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -10.185 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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -109.693059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.693059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.693059 (E_RNA) where: Base-Base interactions energy: -49.305 where: short stacking energy: -49.210 Base-Backbone interact. energy: 0.518 local terms energy: -60.906215 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -12.520 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: 216 Temperature: 1.100000 Total energy: -83.980295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.980295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.980295 (E_RNA) where: Base-Base interactions energy: -31.415 where: short stacking energy: -26.362 Base-Backbone interact. energy: -0.352 local terms energy: -52.213600 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -98.616228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.616228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.616228 (E_RNA) where: Base-Base interactions energy: -40.902 where: short stacking energy: -35.735 Base-Backbone interact. energy: -0.076 local terms energy: -57.637552 where: bonds (distance) C4'-P energy: -7.997 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -74.359805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.359805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.359805 (E_RNA) where: Base-Base interactions energy: -34.750 where: short stacking energy: -32.191 Base-Backbone interact. energy: -0.630 local terms energy: -38.979606 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -9.920 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -2.657 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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -74.427111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.427111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.427111 (E_RNA) where: Base-Base interactions energy: -28.660 where: short stacking energy: -28.660 Base-Backbone interact. energy: -0.017 local terms energy: -45.750256 where: bonds (distance) C4'-P energy: -10.399 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -3.054 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: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -97.153334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.153334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.153334 (E_RNA) where: Base-Base interactions energy: -44.858 where: short stacking energy: -44.858 Base-Backbone interact. energy: -1.212 local terms energy: -51.083516 where: bonds (distance) C4'-P energy: -7.900 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -8.995 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -66.872363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.872363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.872363 (E_RNA) where: Base-Base interactions energy: -20.262 where: short stacking energy: -20.262 Base-Backbone interact. energy: -0.353 local terms energy: -46.257119 where: bonds (distance) C4'-P energy: -9.800 bonds (distance) P-C4' energy: -10.798 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -128.563145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.563145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.563145 (E_RNA) where: Base-Base interactions energy: -62.605 where: short stacking energy: -62.605 Base-Backbone interact. energy: 0.790 local terms energy: -66.748221 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -11.066 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -8.412 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: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -115.827136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.827136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.827136 (E_RNA) where: Base-Base interactions energy: -50.327 where: short stacking energy: -50.327 Base-Backbone interact. energy: -0.045 local terms energy: -65.455330 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -13.228 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: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -105.756472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.756472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.756472 (E_RNA) where: Base-Base interactions energy: -46.171 where: short stacking energy: -46.171 Base-Backbone interact. energy: -0.001 local terms energy: -59.584963 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -12.498 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: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -87.032489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.032489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.032489 (E_RNA) where: Base-Base interactions energy: -40.883 where: short stacking energy: -40.983 Base-Backbone interact. energy: -0.022 local terms energy: -46.127116 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -7.297 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -98.520059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.520059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.520059 (E_RNA) where: Base-Base interactions energy: -44.695 where: short stacking energy: -39.971 Base-Backbone interact. energy: -0.750 local terms energy: -53.074964 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -83.742894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.742894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.742894 (E_RNA) where: Base-Base interactions energy: -33.383 where: short stacking energy: -33.383 Base-Backbone interact. energy: -0.023 local terms energy: -50.337438 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -8.713 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -5.868 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: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -75.537201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.537201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.537201 (E_RNA) where: Base-Base interactions energy: -28.355 where: short stacking energy: -28.355 Base-Backbone interact. energy: -0.988 local terms energy: -46.193702 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -9.599 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -80.912893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.912893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.912893 (E_RNA) where: Base-Base interactions energy: -36.549 where: short stacking energy: -35.668 Base-Backbone interact. energy: 0.520 local terms energy: -44.883696 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -8.190 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: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -69.473373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.473373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.473373 (E_RNA) where: Base-Base interactions energy: -31.730 where: short stacking energy: -31.730 Base-Backbone interact. energy: -0.235 local terms energy: -37.508161 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -9.256 flat angles P-C4'-P energy: -2.580 tors. eta vs tors. theta energy: 0.072 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: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -70.382390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.382390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.382390 (E_RNA) where: Base-Base interactions energy: -26.375 where: short stacking energy: -25.676 Base-Backbone interact. energy: -0.035 local terms energy: -43.972535 where: bonds (distance) C4'-P energy: -9.700 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -9.297 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -125.711336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.711336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.711336 (E_RNA) where: Base-Base interactions energy: -57.594 where: short stacking energy: -57.594 Base-Backbone interact. energy: -0.023 local terms energy: -68.094108 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -116.394948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.394948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.394948 (E_RNA) where: Base-Base interactions energy: -47.332 where: short stacking energy: -46.467 Base-Backbone interact. energy: -0.779 local terms energy: -68.283882 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -115.756521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.756521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.756521 (E_RNA) where: Base-Base interactions energy: -57.935 where: short stacking energy: -57.871 Base-Backbone interact. energy: -0.005 local terms energy: -57.816069 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -10.749 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -114.816920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.816920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.816920 (E_RNA) where: Base-Base interactions energy: -55.211 where: short stacking energy: -55.211 Base-Backbone interact. energy: -0.012 local terms energy: -59.593709 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -9.793 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -15.808 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -91.957361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.957361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.957361 (E_RNA) where: Base-Base interactions energy: -36.770 where: short stacking energy: -32.538 Base-Backbone interact. energy: -0.032 local terms energy: -55.155465 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -8.512 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: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -86.934593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.934593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.934593 (E_RNA) where: Base-Base interactions energy: -41.952 where: short stacking energy: -41.300 Base-Backbone interact. energy: 0.291 local terms energy: -45.273086 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -8.323 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -87.195845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.195845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.195845 (E_RNA) where: Base-Base interactions energy: -38.853 where: short stacking energy: -38.853 Base-Backbone interact. energy: 1.282 local terms energy: -49.624919 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -86.409397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.409397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.409397 (E_RNA) where: Base-Base interactions energy: -37.499 where: short stacking energy: -37.499 Base-Backbone interact. energy: -0.020 local terms energy: -48.890698 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -3.556 tors. eta vs tors. theta energy: -9.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -74.706079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.706079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.706079 (E_RNA) where: Base-Base interactions energy: -23.468 where: short stacking energy: -23.468 Base-Backbone interact. energy: -0.102 local terms energy: -51.136221 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -9.733 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -78.428534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.428534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.428534 (E_RNA) where: Base-Base interactions energy: -33.988 where: short stacking energy: -31.334 Base-Backbone interact. energy: -0.111 local terms energy: -44.329083 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -6.753 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -5.557 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: 219 Temperature: 0.900000 Total energy: -131.823241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.823241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.823241 (E_RNA) where: Base-Base interactions energy: -63.133 where: short stacking energy: -63.133 Base-Backbone interact. energy: -0.016 local terms energy: -68.673929 where: bonds (distance) C4'-P energy: -9.287 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -17.998 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: 219 Temperature: 0.950000 Total energy: -116.319521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.319521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.319521 (E_RNA) where: Base-Base interactions energy: -54.421 where: short stacking energy: -54.421 Base-Backbone interact. energy: -0.011 local terms energy: -61.887649 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -9.253 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -114.441698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.441698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.441698 (E_RNA) where: Base-Base interactions energy: -60.030 where: short stacking energy: -57.981 Base-Backbone interact. energy: -0.039 local terms energy: -54.373104 where: bonds (distance) C4'-P energy: -8.119 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -12.401 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -105.502596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.502596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.502596 (E_RNA) where: Base-Base interactions energy: -43.937 where: short stacking energy: -42.015 Base-Backbone interact. energy: -0.375 local terms energy: -61.190979 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -9.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -105.656653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.656653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.656653 (E_RNA) where: Base-Base interactions energy: -48.309 where: short stacking energy: -48.409 Base-Backbone interact. energy: -0.071 local terms energy: -57.277290 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -94.354533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.354533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.354533 (E_RNA) where: Base-Base interactions energy: -39.656 where: short stacking energy: -39.656 Base-Backbone interact. energy: -0.133 local terms energy: -54.565347 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -10.513 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -95.202099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.202099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.202099 (E_RNA) where: Base-Base interactions energy: -37.116 where: short stacking energy: -37.616 Base-Backbone interact. energy: -0.637 local terms energy: -57.448821 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -83.733129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.733129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.733129 (E_RNA) where: Base-Base interactions energy: -34.740 where: short stacking energy: -30.173 Base-Backbone interact. energy: -0.082 local terms energy: -48.911242 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -69.530209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.530209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.530209 (E_RNA) where: Base-Base interactions energy: -21.389 where: short stacking energy: -19.731 Base-Backbone interact. energy: -0.167 local terms energy: -47.973792 where: bonds (distance) C4'-P energy: -10.126 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -84.808160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.808160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.808160 (E_RNA) where: Base-Base interactions energy: -31.307 where: short stacking energy: -31.307 Base-Backbone interact. energy: -0.045 local terms energy: -53.456023 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -11.748 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -7.518 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: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -135.619111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.619111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.619111 (E_RNA) where: Base-Base interactions energy: -67.592 where: short stacking energy: -67.592 Base-Backbone interact. energy: -0.064 local terms energy: -67.963084 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -18.283 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: 220 Temperature: 0.950000 Total energy: -122.029920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.029920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.029920 (E_RNA) where: Base-Base interactions energy: -62.465 where: short stacking energy: -62.465 Base-Backbone interact. energy: -0.095 local terms energy: -59.470255 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -114.595818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.595818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.595818 (E_RNA) where: Base-Base interactions energy: -46.961 where: short stacking energy: -46.961 Base-Backbone interact. energy: -0.232 local terms energy: -67.403487 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -16.251 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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -107.843050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.843050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.843050 (E_RNA) where: Base-Base interactions energy: -46.193 where: short stacking energy: -45.234 Base-Backbone interact. energy: -0.130 local terms energy: -61.519415 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -9.365 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -95.396499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.396499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.396499 (E_RNA) where: Base-Base interactions energy: -38.994 where: short stacking energy: -38.416 Base-Backbone interact. energy: -0.000 local terms energy: -56.402042 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -9.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -104.801742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.801742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.801742 (E_RNA) where: Base-Base interactions energy: -48.354 where: short stacking energy: -44.504 Base-Backbone interact. energy: -0.079 local terms energy: -56.368882 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -84.172948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.172948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.172948 (E_RNA) where: Base-Base interactions energy: -37.755 where: short stacking energy: -37.755 Base-Backbone interact. energy: -0.022 local terms energy: -46.396572 where: bonds (distance) C4'-P energy: -5.731 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -11.611 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: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -78.222540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.222540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.222540 (E_RNA) where: Base-Base interactions energy: -34.130 where: short stacking energy: -34.130 Base-Backbone interact. energy: -0.119 local terms energy: -43.973249 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -11.060 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -2.564 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: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -76.755932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.755932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.755932 (E_RNA) where: Base-Base interactions energy: -27.893 where: short stacking energy: -24.980 Base-Backbone interact. energy: -0.162 local terms energy: -48.700511 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -67.840805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.840805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.840805 (E_RNA) where: Base-Base interactions energy: -24.942 where: short stacking energy: -22.467 Base-Backbone interact. energy: -0.131 local terms energy: -42.767483 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -9.413 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -1.688 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -124.516529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.516529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.516529 (E_RNA) where: Base-Base interactions energy: -52.822 where: short stacking energy: -52.551 Base-Backbone interact. energy: -0.058 local terms energy: -71.636582 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -120.522916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.522916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.522916 (E_RNA) where: Base-Base interactions energy: -58.525 where: short stacking energy: -53.720 Base-Backbone interact. energy: 0.043 local terms energy: -62.041330 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -12.057 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -105.205376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.205376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.205376 (E_RNA) where: Base-Base interactions energy: -45.959 where: short stacking energy: -45.959 Base-Backbone interact. energy: -0.046 local terms energy: -59.199956 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -7.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -112.448561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.448561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.448561 (E_RNA) where: Base-Base interactions energy: -46.788 where: short stacking energy: -43.129 Base-Backbone interact. energy: -0.099 local terms energy: -65.560955 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -9.970 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: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -97.893057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.893057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.893057 (E_RNA) where: Base-Base interactions energy: -37.210 where: short stacking energy: -37.210 Base-Backbone interact. energy: -0.000 local terms energy: -60.682567 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -10.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -87.100948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.100948 (E_RNA) where: Base-Base interactions energy: -32.104 where: short stacking energy: -32.104 Base-Backbone interact. energy: -0.083 local terms energy: -54.914197 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -86.564730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.564730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.564730 (E_RNA) where: Base-Base interactions energy: -39.659 where: short stacking energy: -35.034 Base-Backbone interact. energy: -0.543 local terms energy: -46.363180 where: bonds (distance) C4'-P energy: -9.100 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -6.205 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: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -92.646391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.646391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.646391 (E_RNA) where: Base-Base interactions energy: -37.633 where: short stacking energy: -37.633 Base-Backbone interact. energy: -0.036 local terms energy: -54.977784 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -10.425 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: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -77.535186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.535186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.535186 (E_RNA) where: Base-Base interactions energy: -30.015 where: short stacking energy: -22.997 Base-Backbone interact. energy: 1.440 local terms energy: -48.960314 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -72.894722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.894722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.894722 (E_RNA) where: Base-Base interactions energy: -31.917 where: short stacking energy: -30.145 Base-Backbone interact. energy: 2.047 local terms energy: -43.025102 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -8.556 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -2.246 tors. eta vs tors. theta energy: -5.108 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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -127.148964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.148964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.148964 (E_RNA) where: Base-Base interactions energy: -61.175 where: short stacking energy: -61.175 Base-Backbone interact. energy: -0.001 local terms energy: -65.972544 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -111.561860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.561860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.561860 (E_RNA) where: Base-Base interactions energy: -45.904 where: short stacking energy: -43.567 Base-Backbone interact. energy: -0.030 local terms energy: -65.627820 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -102.866890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.866890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.866890 (E_RNA) where: Base-Base interactions energy: -45.082 where: short stacking energy: -45.082 Base-Backbone interact. energy: -0.180 local terms energy: -57.605115 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -7.158 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -99.139768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.139768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.139768 (E_RNA) where: Base-Base interactions energy: -45.022 where: short stacking energy: -42.224 Base-Backbone interact. energy: -0.071 local terms energy: -54.046590 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -9.836 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -5.799 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: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -99.506706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.506706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.506706 (E_RNA) where: Base-Base interactions energy: -47.722 where: short stacking energy: -47.722 Base-Backbone interact. energy: -0.175 local terms energy: -51.609860 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -5.717 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -96.932740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.932740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.932740 (E_RNA) where: Base-Base interactions energy: -44.762 where: short stacking energy: -44.762 Base-Backbone interact. energy: -0.000 local terms energy: -52.170597 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -86.193347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.193347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.193347 (E_RNA) where: Base-Base interactions energy: -32.588 where: short stacking energy: -31.231 Base-Backbone interact. energy: -0.901 local terms energy: -52.704274 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -10.791 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: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -81.320702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.320702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.320702 (E_RNA) where: Base-Base interactions energy: -31.870 where: short stacking energy: -31.870 Base-Backbone interact. energy: -0.107 local terms energy: -49.344383 where: bonds (distance) C4'-P energy: -6.461 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -4.198 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: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -68.296431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.296431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.296431 (E_RNA) where: Base-Base interactions energy: -33.578 where: short stacking energy: -33.578 Base-Backbone interact. energy: -0.065 local terms energy: -34.653516 where: bonds (distance) C4'-P energy: -10.163 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -6.972 flat angles P-C4'-P energy: -3.334 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -68.887329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.887329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.887329 (E_RNA) where: Base-Base interactions energy: -29.856 where: short stacking energy: -29.544 Base-Backbone interact. energy: -0.045 local terms energy: -38.985492 where: bonds (distance) C4'-P energy: -8.400 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -117.892953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.892953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.892953 (E_RNA) where: Base-Base interactions energy: -53.326 where: short stacking energy: -52.454 Base-Backbone interact. energy: -0.064 local terms energy: -64.502972 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -119.602422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.602422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.602422 (E_RNA) where: Base-Base interactions energy: -57.974 where: short stacking energy: -52.533 Base-Backbone interact. energy: -0.303 local terms energy: -61.325466 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -106.198521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.198521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.198521 (E_RNA) where: Base-Base interactions energy: -49.699 where: short stacking energy: -47.962 Base-Backbone interact. energy: -0.123 local terms energy: -56.377063 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -100.469454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.469454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.469454 (E_RNA) where: Base-Base interactions energy: -46.445 where: short stacking energy: -43.463 Base-Backbone interact. energy: -0.148 local terms energy: -53.876423 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -6.544 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: 223 Temperature: 1.100000 Total energy: -98.937747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.937747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.937747 (E_RNA) where: Base-Base interactions energy: -37.864 where: short stacking energy: -37.762 Base-Backbone interact. energy: -0.075 local terms energy: -60.998871 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -87.463253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.463253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.463253 (E_RNA) where: Base-Base interactions energy: -41.304 where: short stacking energy: -37.449 Base-Backbone interact. energy: 0.091 local terms energy: -46.250841 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -10.332 flat angles C4'-P-C4' energy: -7.890 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -6.860 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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -97.367922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.367922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.367922 (E_RNA) where: Base-Base interactions energy: -41.546 where: short stacking energy: -41.546 Base-Backbone interact. energy: -0.084 local terms energy: -55.737327 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -9.768 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -84.870103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.870103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.870103 (E_RNA) where: Base-Base interactions energy: -40.103 where: short stacking energy: -35.327 Base-Backbone interact. energy: -0.295 local terms energy: -44.471607 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -64.777540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.777540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.777540 (E_RNA) where: Base-Base interactions energy: -26.691 where: short stacking energy: -19.163 Base-Backbone interact. energy: -0.736 local terms energy: -37.350523 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -10.415 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -65.393406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.393406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.393406 (E_RNA) where: Base-Base interactions energy: -24.436 where: short stacking energy: -23.678 Base-Backbone interact. energy: -0.326 local terms energy: -40.631648 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -8.248 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: 0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -123.710495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.710495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.710495 (E_RNA) where: Base-Base interactions energy: -59.089 where: short stacking energy: -57.929 Base-Backbone interact. energy: -0.558 local terms energy: -64.063569 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -9.973 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -109.622612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.622612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.622612 (E_RNA) where: Base-Base interactions energy: -51.639 where: short stacking energy: -48.195 Base-Backbone interact. energy: -0.158 local terms energy: -57.825398 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -7.132 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: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -116.221317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.221317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.221317 (E_RNA) where: Base-Base interactions energy: -57.337 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.090 local terms energy: -58.794785 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -12.199 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: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -109.340331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.340331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.340331 (E_RNA) where: Base-Base interactions energy: -53.339 where: short stacking energy: -50.920 Base-Backbone interact. energy: -0.060 local terms energy: -55.941631 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -99.233971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.233971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.233971 (E_RNA) where: Base-Base interactions energy: -42.381 where: short stacking energy: -41.592 Base-Backbone interact. energy: -0.620 local terms energy: -56.232108 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -7.450 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: 224 Temperature: 1.150000 Total energy: -83.047469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.047469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.047469 (E_RNA) where: Base-Base interactions energy: -38.813 where: short stacking energy: -36.340 Base-Backbone interact. energy: -0.277 local terms energy: -43.957175 where: bonds (distance) C4'-P energy: -2.704 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -3.279 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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -84.958187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.958187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.958187 (E_RNA) where: Base-Base interactions energy: -30.740 where: short stacking energy: -29.013 Base-Backbone interact. energy: -0.096 local terms energy: -54.122091 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -8.243 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: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -74.929726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.929726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.929726 (E_RNA) where: Base-Base interactions energy: -35.789 where: short stacking energy: -34.439 Base-Backbone interact. energy: -0.061 local terms energy: -39.079199 where: bonds (distance) C4'-P energy: -9.754 bonds (distance) P-C4' energy: -7.214 flat angles C4'-P-C4' energy: -5.780 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -67.091313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.091313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.091313 (E_RNA) where: Base-Base interactions energy: -22.550 where: short stacking energy: -22.550 Base-Backbone interact. energy: -0.254 local terms energy: -44.287246 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -70.086362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.086362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.086362 (E_RNA) where: Base-Base interactions energy: -27.754 where: short stacking energy: -27.754 Base-Backbone interact. energy: -0.166 local terms energy: -42.166642 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -2.658 tors. eta vs tors. theta energy: 2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -109.238111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.238111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.238111 (E_RNA) where: Base-Base interactions energy: -54.889 where: short stacking energy: -54.889 Base-Backbone interact. energy: -0.053 local terms energy: -54.295536 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -104.602391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.602391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.602391 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -43.030 Base-Backbone interact. energy: -0.185 local terms energy: -61.387111 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -114.469533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.469533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.469533 (E_RNA) where: Base-Base interactions energy: -52.188 where: short stacking energy: -47.435 Base-Backbone interact. energy: -0.189 local terms energy: -62.091915 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -7.861 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -91.609731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.609731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.609731 (E_RNA) where: Base-Base interactions energy: -30.511 where: short stacking energy: -30.098 Base-Backbone interact. energy: 1.384 local terms energy: -62.482610 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -5.322 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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -105.402131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.402131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.402131 (E_RNA) where: Base-Base interactions energy: -45.925 where: short stacking energy: -45.925 Base-Backbone interact. energy: -0.078 local terms energy: -59.398203 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -92.069880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.069880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.069880 (E_RNA) where: Base-Base interactions energy: -35.075 where: short stacking energy: -35.075 Base-Backbone interact. energy: -0.321 local terms energy: -56.673592 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -9.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -78.627884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.627884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.627884 (E_RNA) where: Base-Base interactions energy: -38.223 where: short stacking energy: -37.212 Base-Backbone interact. energy: 0.182 local terms energy: -40.586414 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -5.217 flat angles C4'-P-C4' energy: -5.193 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -6.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -76.215772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.215772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.215772 (E_RNA) where: Base-Base interactions energy: -29.053 where: short stacking energy: -29.053 Base-Backbone interact. energy: -0.151 local terms energy: -47.012457 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -76.954648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.954648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.954648 (E_RNA) where: Base-Base interactions energy: -27.887 where: short stacking energy: -27.241 Base-Backbone interact. energy: -0.129 local terms energy: -48.939026 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -8.570 flat angles P-C4'-P energy: -4.453 tors. eta vs tors. theta energy: -10.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -77.114812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.114812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.114812 (E_RNA) where: Base-Base interactions energy: -27.294 where: short stacking energy: -27.294 Base-Backbone interact. energy: -0.056 local terms energy: -49.764425 where: bonds (distance) C4'-P energy: -9.658 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -6.624 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: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -111.756655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.756655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.756655 (E_RNA) where: Base-Base interactions energy: -44.193 where: short stacking energy: -43.151 Base-Backbone interact. energy: -0.937 local terms energy: -66.627154 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -10.173 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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -117.126846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.126846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.126846 (E_RNA) where: Base-Base interactions energy: -49.134 where: short stacking energy: -49.134 Base-Backbone interact. energy: -0.091 local terms energy: -67.901705 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -119.684184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.684184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.684184 (E_RNA) where: Base-Base interactions energy: -48.440 where: short stacking energy: -42.584 Base-Backbone interact. energy: -3.121 local terms energy: -68.122591 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -101.249755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.249755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.249755 (E_RNA) where: Base-Base interactions energy: -39.973 where: short stacking energy: -39.973 Base-Backbone interact. energy: -0.510 local terms energy: -60.766387 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -11.862 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -98.217724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.217724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.217724 (E_RNA) where: Base-Base interactions energy: -38.166 where: short stacking energy: -37.365 Base-Backbone interact. energy: -0.353 local terms energy: -59.698498 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -81.395502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.395502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.395502 (E_RNA) where: Base-Base interactions energy: -32.206 where: short stacking energy: -32.206 Base-Backbone interact. energy: -0.054 local terms energy: -49.135587 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -79.309923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.309923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.309923 (E_RNA) where: Base-Base interactions energy: -38.314 where: short stacking energy: -36.540 Base-Backbone interact. energy: -0.785 local terms energy: -40.211485 where: bonds (distance) C4'-P energy: -5.511 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -10.110 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -75.993899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.993899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.993899 (E_RNA) where: Base-Base interactions energy: -33.049 where: short stacking energy: -33.049 Base-Backbone interact. energy: -0.030 local terms energy: -42.915285 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -8.773 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -3.970 tors. eta vs tors. theta energy: -5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -71.823112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.823112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.823112 (E_RNA) where: Base-Base interactions energy: -21.211 where: short stacking energy: -20.665 Base-Backbone interact. energy: -0.098 local terms energy: -50.514020 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -10.275 flat angles P-C4'-P energy: -7.840 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: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -89.309324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.309324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.309324 (E_RNA) where: Base-Base interactions energy: -37.790 where: short stacking energy: -37.790 Base-Backbone interact. energy: -0.124 local terms energy: -51.394510 where: bonds (distance) C4'-P energy: -9.522 bonds (distance) P-C4' energy: -10.235 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -9.651 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: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -119.792797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.792797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.792797 (E_RNA) where: Base-Base interactions energy: -50.253 where: short stacking energy: -50.253 Base-Backbone interact. energy: -0.095 local terms energy: -69.444233 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -11.273 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: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -102.161694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.161694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.161694 (E_RNA) where: Base-Base interactions energy: -44.200 where: short stacking energy: -39.398 Base-Backbone interact. energy: -0.957 local terms energy: -57.004573 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -113.239696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.239696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.239696 (E_RNA) where: Base-Base interactions energy: -51.229 where: short stacking energy: -48.360 Base-Backbone interact. energy: -0.086 local terms energy: -61.925140 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -10.802 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -108.900629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.900629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.900629 (E_RNA) where: Base-Base interactions energy: -49.021 where: short stacking energy: -48.870 Base-Backbone interact. energy: -0.316 local terms energy: -59.563698 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -9.871 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -102.373499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.373499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.373499 (E_RNA) where: Base-Base interactions energy: -50.724 where: short stacking energy: -50.341 Base-Backbone interact. energy: -0.069 local terms energy: -51.580420 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -104.354628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.354628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.354628 (E_RNA) where: Base-Base interactions energy: -50.347 where: short stacking energy: -50.347 Base-Backbone interact. energy: -0.000 local terms energy: -54.006849 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -5.533 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -14.795 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: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -82.391897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.391897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.391897 (E_RNA) where: Base-Base interactions energy: -33.518 where: short stacking energy: -33.518 Base-Backbone interact. energy: 0.885 local terms energy: -49.759347 where: bonds (distance) C4'-P energy: -8.318 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -81.883100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.883100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.883100 (E_RNA) where: Base-Base interactions energy: -29.139 where: short stacking energy: -28.904 Base-Backbone interact. energy: -0.148 local terms energy: -52.596537 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -79.793297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.793297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.793297 (E_RNA) where: Base-Base interactions energy: -31.633 where: short stacking energy: -26.421 Base-Backbone interact. energy: -0.158 local terms energy: -48.003085 where: bonds (distance) C4'-P energy: -9.605 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -71.117678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.117678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.117678 (E_RNA) where: Base-Base interactions energy: -25.107 where: short stacking energy: -23.181 Base-Backbone interact. energy: -0.065 local terms energy: -45.945205 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -128.475459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.475459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.475459 (E_RNA) where: Base-Base interactions energy: -62.633 where: short stacking energy: -61.085 Base-Backbone interact. energy: -0.488 local terms energy: -65.354559 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -118.639796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.639796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.639796 (E_RNA) where: Base-Base interactions energy: -58.926 where: short stacking energy: -58.926 Base-Backbone interact. energy: 3.676 local terms energy: -63.389636 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -12.360 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -110.498530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.498530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.498530 (E_RNA) where: Base-Base interactions energy: -46.105 where: short stacking energy: -46.105 Base-Backbone interact. energy: 0.247 local terms energy: -64.640787 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -13.623 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: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -95.526374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.526374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.526374 (E_RNA) where: Base-Base interactions energy: -37.548 where: short stacking energy: -37.548 Base-Backbone interact. energy: -0.010 local terms energy: -57.968981 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -103.602826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.602826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602826 (E_RNA) where: Base-Base interactions energy: -41.619 where: short stacking energy: -41.619 Base-Backbone interact. energy: -0.016 local terms energy: -61.967668 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -11.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -87.705121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.705121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.705121 (E_RNA) where: Base-Base interactions energy: -32.872 where: short stacking energy: -32.872 Base-Backbone interact. energy: -0.070 local terms energy: -54.763281 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -76.105509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.105509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.105509 (E_RNA) where: Base-Base interactions energy: -25.212 where: short stacking energy: -25.212 Base-Backbone interact. energy: 0.627 local terms energy: -51.519768 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -82.148080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.148080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.148080 (E_RNA) where: Base-Base interactions energy: -28.687 where: short stacking energy: -27.066 Base-Backbone interact. energy: -0.130 local terms energy: -53.331180 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -77.513434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.513434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.513434 (E_RNA) where: Base-Base interactions energy: -39.965 where: short stacking energy: -39.655 Base-Backbone interact. energy: -0.104 local terms energy: -37.443562 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -6.921 flat angles P-C4'-P energy: -3.269 tors. eta vs tors. theta energy: -3.530 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: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -79.305545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.305545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.305545 (E_RNA) where: Base-Base interactions energy: -26.534 where: short stacking energy: -23.819 Base-Backbone interact. energy: 1.007 local terms energy: -53.778715 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -3.632 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: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -129.453648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.453648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.453648 (E_RNA) where: Base-Base interactions energy: -63.645 where: short stacking energy: -52.511 Base-Backbone interact. energy: -0.376 local terms energy: -65.432148 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -12.360 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: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -116.781355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.781355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.781355 (E_RNA) where: Base-Base interactions energy: -59.038 where: short stacking energy: -59.038 Base-Backbone interact. energy: -0.004 local terms energy: -57.739449 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -11.960 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: 229 Temperature: 1.000000 Total energy: -114.686389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.686389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.686389 (E_RNA) where: Base-Base interactions energy: -54.493 where: short stacking energy: -54.493 Base-Backbone interact. energy: -0.056 local terms energy: -60.137461 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -16.347 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: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -100.173108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.173108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.173108 (E_RNA) where: Base-Base interactions energy: -42.868 where: short stacking energy: -42.001 Base-Backbone interact. energy: -0.098 local terms energy: -57.206745 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -95.250685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.250685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.250685 (E_RNA) where: Base-Base interactions energy: -35.820 where: short stacking energy: -35.095 Base-Backbone interact. energy: 0.213 local terms energy: -59.643239 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -9.592 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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -86.146315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.146315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.146315 (E_RNA) where: Base-Base interactions energy: -38.541 where: short stacking energy: -38.541 Base-Backbone interact. energy: -0.007 local terms energy: -47.597922 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -7.364 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -90.059086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.059086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.059086 (E_RNA) where: Base-Base interactions energy: -43.878 where: short stacking energy: -43.878 Base-Backbone interact. energy: -0.153 local terms energy: -46.027327 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -4.100 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -71.870406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.870406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.870406 (E_RNA) where: Base-Base interactions energy: -22.879 where: short stacking energy: -22.879 Base-Backbone interact. energy: -0.059 local terms energy: -48.932693 where: bonds (distance) C4'-P energy: -8.417 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -73.111063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.111063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.111063 (E_RNA) where: Base-Base interactions energy: -22.878 where: short stacking energy: -21.561 Base-Backbone interact. energy: -0.305 local terms energy: -49.928075 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -76.560450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.560450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.560450 (E_RNA) where: Base-Base interactions energy: -33.914 where: short stacking energy: -33.914 Base-Backbone interact. energy: -0.016 local terms energy: -42.630139 where: bonds (distance) C4'-P energy: -8.590 bonds (distance) P-C4' energy: -9.420 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -6.236 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: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -128.293205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.293205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.293205 (E_RNA) where: Base-Base interactions energy: -64.518 where: short stacking energy: -57.204 Base-Backbone interact. energy: 0.133 local terms energy: -63.907675 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -108.380807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.380807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.380807 (E_RNA) where: Base-Base interactions energy: -45.596 where: short stacking energy: -45.596 Base-Backbone interact. energy: -0.353 local terms energy: -62.431695 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -121.359418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.359418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.359418 (E_RNA) where: Base-Base interactions energy: -57.452 where: short stacking energy: -57.452 Base-Backbone interact. energy: -0.040 local terms energy: -63.867415 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -12.451 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: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -107.354634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.354634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.354634 (E_RNA) where: Base-Base interactions energy: -51.734 where: short stacking energy: -47.383 Base-Backbone interact. energy: -0.008 local terms energy: -55.611904 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -8.346 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: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -103.223909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.223909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.223909 (E_RNA) where: Base-Base interactions energy: -46.639 where: short stacking energy: -46.639 Base-Backbone interact. energy: -0.008 local terms energy: -56.577105 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -98.910198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.910198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.910198 (E_RNA) where: Base-Base interactions energy: -43.225 where: short stacking energy: -36.084 Base-Backbone interact. energy: -0.102 local terms energy: -55.583046 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -81.981213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.981213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.981213 (E_RNA) where: Base-Base interactions energy: -28.690 where: short stacking energy: -27.964 Base-Backbone interact. energy: -0.689 local terms energy: -52.602701 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -77.441031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.441031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.441031 (E_RNA) where: Base-Base interactions energy: -29.685 where: short stacking energy: -27.503 Base-Backbone interact. energy: -0.226 local terms energy: -47.529148 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -5.954 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -92.657502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.657502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.657502 (E_RNA) where: Base-Base interactions energy: -35.416 where: short stacking energy: -35.416 Base-Backbone interact. energy: -0.102 local terms energy: -57.139074 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -73.759833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.759833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.759833 (E_RNA) where: Base-Base interactions energy: -25.869 where: short stacking energy: -23.985 Base-Backbone interact. energy: 0.266 local terms energy: -48.157059 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -1.218 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: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -125.041865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.041865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.041865 (E_RNA) where: Base-Base interactions energy: -56.756 where: short stacking energy: -55.381 Base-Backbone interact. energy: -0.113 local terms energy: -68.173320 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -112.403108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.403108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.403108 (E_RNA) where: Base-Base interactions energy: -45.715 where: short stacking energy: -44.441 Base-Backbone interact. energy: -0.649 local terms energy: -66.039402 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -129.492464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.492464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.492464 (E_RNA) where: Base-Base interactions energy: -58.151 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.273 local terms energy: -71.068308 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -17.206 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: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -96.281201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.281201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.281201 (E_RNA) where: Base-Base interactions energy: -43.060 where: short stacking energy: -43.060 Base-Backbone interact. energy: -0.077 local terms energy: -53.144316 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -10.597 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -94.945966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.945966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.945966 (E_RNA) where: Base-Base interactions energy: -39.042 where: short stacking energy: -36.081 Base-Backbone interact. energy: -0.256 local terms energy: -55.648185 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -91.746596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.746596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.746596 (E_RNA) where: Base-Base interactions energy: -38.525 where: short stacking energy: -38.525 Base-Backbone interact. energy: -0.092 local terms energy: -53.129394 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -86.367168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.367168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.367168 (E_RNA) where: Base-Base interactions energy: -31.921 where: short stacking energy: -28.845 Base-Backbone interact. energy: -0.935 local terms energy: -53.512142 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -80.600392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.600392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.600392 (E_RNA) where: Base-Base interactions energy: -30.348 where: short stacking energy: -30.337 Base-Backbone interact. energy: -0.239 local terms energy: -50.013466 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -5.652 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -7.139 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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -70.375078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.375078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.375078 (E_RNA) where: Base-Base interactions energy: -31.131 where: short stacking energy: -31.131 Base-Backbone interact. energy: 0.025 local terms energy: -39.268769 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -9.564 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -1.969 tors. eta vs tors. theta energy: -4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -63.292943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.292943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.292943 (E_RNA) where: Base-Base interactions energy: -22.092 where: short stacking energy: -19.368 Base-Backbone interact. energy: -0.264 local terms energy: -40.936905 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -10.184 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: 1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -116.585709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.585709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.585709 (E_RNA) where: Base-Base interactions energy: -53.174 where: short stacking energy: -53.174 Base-Backbone interact. energy: -0.000 local terms energy: -63.411426 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -112.196360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.196360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.196360 (E_RNA) where: Base-Base interactions energy: -49.919 where: short stacking energy: -48.184 Base-Backbone interact. energy: -0.112 local terms energy: -62.165335 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -9.487 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: 232 Temperature: 1.000000 Total energy: -121.425655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.425655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.425655 (E_RNA) where: Base-Base interactions energy: -57.000 where: short stacking energy: -53.405 Base-Backbone interact. energy: 0.481 local terms energy: -64.906409 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -11.632 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -15.349 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -92.064195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.064195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.064195 (E_RNA) where: Base-Base interactions energy: -39.623 where: short stacking energy: -39.623 Base-Backbone interact. energy: -0.000 local terms energy: -52.440990 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -8.779 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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -95.133672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.133672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.133672 (E_RNA) where: Base-Base interactions energy: -44.765 where: short stacking energy: -44.765 Base-Backbone interact. energy: -0.412 local terms energy: -49.957108 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -9.067 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: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -85.424764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.424764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.424764 (E_RNA) where: Base-Base interactions energy: -38.556 where: short stacking energy: -38.556 Base-Backbone interact. energy: -0.071 local terms energy: -46.797737 where: bonds (distance) C4'-P energy: -9.656 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -10.411 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -84.014647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.014647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.014647 (E_RNA) where: Base-Base interactions energy: -30.878 where: short stacking energy: -30.398 Base-Backbone interact. energy: 0.108 local terms energy: -53.244572 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -3.564 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -88.443459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.443459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.443459 (E_RNA) where: Base-Base interactions energy: -38.985 where: short stacking energy: -38.661 Base-Backbone interact. energy: -0.083 local terms energy: -49.376135 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -70.222067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.222067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.222067 (E_RNA) where: Base-Base interactions energy: -27.439 where: short stacking energy: -26.180 Base-Backbone interact. energy: -0.645 local terms energy: -42.138457 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -71.137670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.137670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.137670 (E_RNA) where: Base-Base interactions energy: -27.067 where: short stacking energy: -24.406 Base-Backbone interact. energy: -0.058 local terms energy: -44.012694 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -9.601 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -129.188899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.188899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.188899 (E_RNA) where: Base-Base interactions energy: -62.261 where: short stacking energy: -62.261 Base-Backbone interact. energy: -0.000 local terms energy: -66.927484 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -114.509449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.509449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.509449 (E_RNA) where: Base-Base interactions energy: -47.115 where: short stacking energy: -47.076 Base-Backbone interact. energy: -0.005 local terms energy: -67.390090 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -108.702344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.702344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.702344 (E_RNA) where: Base-Base interactions energy: -48.386 where: short stacking energy: -44.338 Base-Backbone interact. energy: -0.067 local terms energy: -60.249556 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -104.542944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.542944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.542944 (E_RNA) where: Base-Base interactions energy: -45.559 where: short stacking energy: -45.559 Base-Backbone interact. energy: -0.090 local terms energy: -58.893663 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -99.136080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.136080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.136080 (E_RNA) where: Base-Base interactions energy: -43.040 where: short stacking energy: -41.032 Base-Backbone interact. energy: -0.057 local terms energy: -56.039189 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -10.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -91.337923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.337923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.337923 (E_RNA) where: Base-Base interactions energy: -40.313 where: short stacking energy: -38.285 Base-Backbone interact. energy: -0.141 local terms energy: -50.883569 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -5.875 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -83.957212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.957212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.957212 (E_RNA) where: Base-Base interactions energy: -39.270 where: short stacking energy: -34.719 Base-Backbone interact. energy: -0.104 local terms energy: -44.582796 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -0.244 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -81.511707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.511707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.511707 (E_RNA) where: Base-Base interactions energy: -35.003 where: short stacking energy: -31.305 Base-Backbone interact. energy: 2.284 local terms energy: -48.792805 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -6.517 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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -69.158214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.158214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.158214 (E_RNA) where: Base-Base interactions energy: -28.933 where: short stacking energy: -27.609 Base-Backbone interact. energy: -0.136 local terms energy: -40.089349 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -5.596 flat angles P-C4'-P energy: -0.951 tors. eta vs tors. theta energy: -3.296 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: 233 Temperature: 1.350000 Total energy: -73.076790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.076790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.076790 (E_RNA) where: Base-Base interactions energy: -32.791 where: short stacking energy: -30.225 Base-Backbone interact. energy: -0.060 local terms energy: -40.225799 where: bonds (distance) C4'-P energy: -8.109 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -8.946 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -135.689335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.689335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.689335 (E_RNA) where: Base-Base interactions energy: -61.291 where: short stacking energy: -60.769 Base-Backbone interact. energy: -0.000 local terms energy: -74.398415 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -118.166583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.166583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.166583 (E_RNA) where: Base-Base interactions energy: -56.801 where: short stacking energy: -56.801 Base-Backbone interact. energy: -0.000 local terms energy: -61.365366 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -6.517 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: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -108.009943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.009943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.009943 (E_RNA) where: Base-Base interactions energy: -50.339 where: short stacking energy: -50.339 Base-Backbone interact. energy: -0.001 local terms energy: -57.669942 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -7.090 flat angles P-C4'-P energy: -8.255 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: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -97.325436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.325436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.325436 (E_RNA) where: Base-Base interactions energy: -43.049 where: short stacking energy: -39.676 Base-Backbone interact. energy: -0.119 local terms energy: -54.157717 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -3.389 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -93.438470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.438470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.438470 (E_RNA) where: Base-Base interactions energy: -36.737 where: short stacking energy: -35.042 Base-Backbone interact. energy: -0.222 local terms energy: -56.479104 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -90.404990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.404990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.404990 (E_RNA) where: Base-Base interactions energy: -39.654 where: short stacking energy: -39.654 Base-Backbone interact. energy: 0.323 local terms energy: -51.074165 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -1.991 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -93.138167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.138167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.138167 (E_RNA) where: Base-Base interactions energy: -36.327 where: short stacking energy: -35.817 Base-Backbone interact. energy: -0.050 local terms energy: -56.761380 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -92.381954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.381954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.381954 (E_RNA) where: Base-Base interactions energy: -31.581 where: short stacking energy: -31.581 Base-Backbone interact. energy: -0.025 local terms energy: -60.775428 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -89.326617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.326617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.326617 (E_RNA) where: Base-Base interactions energy: -41.178 where: short stacking energy: -41.178 Base-Backbone interact. energy: -0.031 local terms energy: -48.117019 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -75.955723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.955723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.955723 (E_RNA) where: Base-Base interactions energy: -27.772 where: short stacking energy: -26.148 Base-Backbone interact. energy: -0.109 local terms energy: -48.075323 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -132.761721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.761721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.761721 (E_RNA) where: Base-Base interactions energy: -64.270 where: short stacking energy: -64.270 Base-Backbone interact. energy: -0.000 local terms energy: -68.491641 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -116.021916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.021916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.021916 (E_RNA) where: Base-Base interactions energy: -52.416 where: short stacking energy: -47.815 Base-Backbone interact. energy: -0.009 local terms energy: -63.596859 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -103.853187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.853187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.853187 (E_RNA) where: Base-Base interactions energy: -39.153 where: short stacking energy: -39.153 Base-Backbone interact. energy: -0.037 local terms energy: -64.663827 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -105.152757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.152757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.152757 (E_RNA) where: Base-Base interactions energy: -48.483 where: short stacking energy: -42.000 Base-Backbone interact. energy: -0.138 local terms energy: -56.531735 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -107.653937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.653937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.653937 (E_RNA) where: Base-Base interactions energy: -41.857 where: short stacking energy: -41.857 Base-Backbone interact. energy: -0.039 local terms energy: -65.757707 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -81.872418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.872418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.872418 (E_RNA) where: Base-Base interactions energy: -41.510 where: short stacking energy: -37.592 Base-Backbone interact. energy: -0.071 local terms energy: -40.291457 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -6.968 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -85.934121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.934121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.934121 (E_RNA) where: Base-Base interactions energy: -37.603 where: short stacking energy: -37.603 Base-Backbone interact. energy: -0.091 local terms energy: -48.240161 where: bonds (distance) C4'-P energy: -10.499 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -1.557 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: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -88.894405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.894405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.894405 (E_RNA) where: Base-Base interactions energy: -37.800 where: short stacking energy: -37.800 Base-Backbone interact. energy: -0.110 local terms energy: -50.984290 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -71.385295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.385295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.385295 (E_RNA) where: Base-Base interactions energy: -28.393 where: short stacking energy: -28.393 Base-Backbone interact. energy: -0.045 local terms energy: -42.947072 where: bonds (distance) C4'-P energy: -7.066 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -5.378 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: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -82.280798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.280798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.280798 (E_RNA) where: Base-Base interactions energy: -30.886 where: short stacking energy: -24.724 Base-Backbone interact. energy: -0.242 local terms energy: -51.152803 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -8.850 flat angles P-C4'-P energy: -10.789 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: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -119.172302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.172302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.172302 (E_RNA) where: Base-Base interactions energy: -53.414 where: short stacking energy: -53.414 Base-Backbone interact. energy: -0.061 local terms energy: -65.697535 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -101.680684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.680684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.680684 (E_RNA) where: Base-Base interactions energy: -42.704 where: short stacking energy: -42.704 Base-Backbone interact. energy: -0.026 local terms energy: -58.951444 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -10.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -102.912549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.912549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.912549 (E_RNA) where: Base-Base interactions energy: -46.843 where: short stacking energy: -46.042 Base-Backbone interact. energy: 0.018 local terms energy: -56.087302 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -10.344 flat angles C4'-P-C4' energy: -9.387 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -11.934 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: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -99.267370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.267370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.267370 (E_RNA) where: Base-Base interactions energy: -43.439 where: short stacking energy: -40.738 Base-Backbone interact. energy: -0.008 local terms energy: -55.819700 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -110.336579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.336579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.336579 (E_RNA) where: Base-Base interactions energy: -56.989 where: short stacking energy: -56.989 Base-Backbone interact. energy: -0.001 local terms energy: -53.346461 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -11.061 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -12.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -87.216772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.216772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.216772 (E_RNA) where: Base-Base interactions energy: -36.880 where: short stacking energy: -36.880 Base-Backbone interact. energy: -0.080 local terms energy: -50.257256 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -7.024 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: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -79.717336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.717336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.717336 (E_RNA) where: Base-Base interactions energy: -28.639 where: short stacking energy: -28.315 Base-Backbone interact. energy: -0.082 local terms energy: -50.995550 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: 0.795 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: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -82.272781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.272781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.272781 (E_RNA) where: Base-Base interactions energy: -27.284 where: short stacking energy: -27.284 Base-Backbone interact. energy: -0.056 local terms energy: -54.932926 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -73.996344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.996344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.996344 (E_RNA) where: Base-Base interactions energy: -28.226 where: short stacking energy: -27.960 Base-Backbone interact. energy: -1.374 local terms energy: -44.396671 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -9.054 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -68.048659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.048659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.048659 (E_RNA) where: Base-Base interactions energy: -26.158 where: short stacking energy: -26.079 Base-Backbone interact. energy: -0.441 local terms energy: -41.449893 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -7.822 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -5.503 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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -125.052576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.052576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.052576 (E_RNA) where: Base-Base interactions energy: -58.465 where: short stacking energy: -57.658 Base-Backbone interact. energy: 0.902 local terms energy: -67.488950 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -110.063368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.063368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.063368 (E_RNA) where: Base-Base interactions energy: -50.929 where: short stacking energy: -50.929 Base-Backbone interact. energy: -0.009 local terms energy: -59.124949 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -10.571 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: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -105.730572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.730572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.730572 (E_RNA) where: Base-Base interactions energy: -47.339 where: short stacking energy: -47.339 Base-Backbone interact. energy: -0.001 local terms energy: -58.390056 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -115.435131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.435131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.435131 (E_RNA) where: Base-Base interactions energy: -52.068 where: short stacking energy: -51.495 Base-Backbone interact. energy: -0.020 local terms energy: -63.347009 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -10.009 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -93.228325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.228325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.228325 (E_RNA) where: Base-Base interactions energy: -38.108 where: short stacking energy: -37.294 Base-Backbone interact. energy: 0.868 local terms energy: -55.988602 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -97.932171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.932171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.932171 (E_RNA) where: Base-Base interactions energy: -42.027 where: short stacking energy: -42.027 Base-Backbone interact. energy: -0.221 local terms energy: -55.684394 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -3.967 tors. eta vs tors. theta energy: -10.864 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: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -95.837563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.837563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.837563 (E_RNA) where: Base-Base interactions energy: -40.450 where: short stacking energy: -34.246 Base-Backbone interact. energy: -0.096 local terms energy: -55.292173 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -5.071 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -75.413358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.413358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.413358 (E_RNA) where: Base-Base interactions energy: -31.920 where: short stacking energy: -31.118 Base-Backbone interact. energy: -0.098 local terms energy: -43.394636 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -79.155984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.155984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.155984 (E_RNA) where: Base-Base interactions energy: -34.953 where: short stacking energy: -34.773 Base-Backbone interact. energy: 0.959 local terms energy: -45.161884 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -72.968430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.968430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.968430 (E_RNA) where: Base-Base interactions energy: -33.168 where: short stacking energy: -25.662 Base-Backbone interact. energy: -0.101 local terms energy: -39.700012 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -8.097 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -119.388977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.388977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.388977 (E_RNA) where: Base-Base interactions energy: -52.892 where: short stacking energy: -52.892 Base-Backbone interact. energy: -0.018 local terms energy: -66.478575 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -12.714 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: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -111.781630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.781630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.781630 (E_RNA) where: Base-Base interactions energy: -53.986 where: short stacking energy: -53.986 Base-Backbone interact. energy: -0.016 local terms energy: -57.778938 where: bonds (distance) C4'-P energy: -9.359 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -12.651 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: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -124.308675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.308675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.308675 (E_RNA) where: Base-Base interactions energy: -59.435 where: short stacking energy: -59.435 Base-Backbone interact. energy: -0.001 local terms energy: -64.872375 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -15.409 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -102.129794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.129794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.129794 (E_RNA) where: Base-Base interactions energy: -49.219 where: short stacking energy: -49.319 Base-Backbone interact. energy: -0.820 local terms energy: -52.090638 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -8.404 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -99.726554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.726554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.726554 (E_RNA) where: Base-Base interactions energy: -44.336 where: short stacking energy: -44.336 Base-Backbone interact. energy: -0.052 local terms energy: -55.338949 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -11.743 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -86.176955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.176955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.176955 (E_RNA) where: Base-Base interactions energy: -29.581 where: short stacking energy: -29.581 Base-Backbone interact. energy: -0.132 local terms energy: -56.463585 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -4.231 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: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -91.540943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.540943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.540943 (E_RNA) where: Base-Base interactions energy: -40.071 where: short stacking energy: -38.002 Base-Backbone interact. energy: -0.033 local terms energy: -51.437267 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -10.983 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -8.717 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: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -68.369005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.369005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.369005 (E_RNA) where: Base-Base interactions energy: -25.391 where: short stacking energy: -25.391 Base-Backbone interact. energy: 0.439 local terms energy: -43.416365 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: 0.399 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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -75.997181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.997181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.997181 (E_RNA) where: Base-Base interactions energy: -29.118 where: short stacking energy: -28.452 Base-Backbone interact. energy: -0.507 local terms energy: -46.372654 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -9.701 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -83.054859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.054859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.054859 (E_RNA) where: Base-Base interactions energy: -31.101 where: short stacking energy: -27.791 Base-Backbone interact. energy: -0.023 local terms energy: -51.930571 where: bonds (distance) C4'-P energy: -10.424 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -8.116 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -112.710953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.710953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.710953 (E_RNA) where: Base-Base interactions energy: -53.122 where: short stacking energy: -51.727 Base-Backbone interact. energy: -0.016 local terms energy: -59.572845 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -118.722991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.722991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.722991 (E_RNA) where: Base-Base interactions energy: -54.902 where: short stacking energy: -51.153 Base-Backbone interact. energy: -0.149 local terms energy: -63.672173 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -108.771131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.771131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.771131 (E_RNA) where: Base-Base interactions energy: -48.928 where: short stacking energy: -48.891 Base-Backbone interact. energy: -0.098 local terms energy: -59.745025 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -108.034781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.034781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.034781 (E_RNA) where: Base-Base interactions energy: -49.009 where: short stacking energy: -43.916 Base-Backbone interact. energy: -0.140 local terms energy: -58.885725 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -7.562 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: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -96.390494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.390494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.390494 (E_RNA) where: Base-Base interactions energy: -41.562 where: short stacking energy: -37.691 Base-Backbone interact. energy: -0.875 local terms energy: -53.953810 where: bonds (distance) C4'-P energy: -7.635 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -86.247367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.247367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.247367 (E_RNA) where: Base-Base interactions energy: -35.401 where: short stacking energy: -35.401 Base-Backbone interact. energy: 0.022 local terms energy: -50.868296 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -9.456 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -75.698049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.698049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.698049 (E_RNA) where: Base-Base interactions energy: -23.373 where: short stacking energy: -22.984 Base-Backbone interact. energy: -0.156 local terms energy: -52.168882 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -1.005 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: 239 Temperature: 1.250000 Total energy: -82.569291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.569291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.569291 (E_RNA) where: Base-Base interactions energy: -34.623 where: short stacking energy: -32.873 Base-Backbone interact. energy: -0.170 local terms energy: -47.776435 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -4.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -68.407118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.407118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.407118 (E_RNA) where: Base-Base interactions energy: -26.216 where: short stacking energy: -24.861 Base-Backbone interact. energy: -0.150 local terms energy: -42.041159 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -9.402 flat angles C4'-P-C4' energy: -7.564 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -62.154659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.154659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.154659 (E_RNA) where: Base-Base interactions energy: -13.137 where: short stacking energy: -11.895 Base-Backbone interact. energy: -0.229 local terms energy: -48.789398 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -0.235 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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -128.008738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.008738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.008738 (E_RNA) where: Base-Base interactions energy: -61.642 where: short stacking energy: -61.642 Base-Backbone interact. energy: -0.011 local terms energy: -66.355707 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -8.523 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: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -105.485116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.485116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.485116 (E_RNA) where: Base-Base interactions energy: -48.594 where: short stacking energy: -48.211 Base-Backbone interact. energy: -0.188 local terms energy: -56.702989 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -6.809 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: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -104.447185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.447185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.447185 (E_RNA) where: Base-Base interactions energy: -46.452 where: short stacking energy: -43.061 Base-Backbone interact. energy: -0.977 local terms energy: -57.018572 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -4.840 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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -104.511625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.511625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.511625 (E_RNA) where: Base-Base interactions energy: -43.460 where: short stacking energy: -40.999 Base-Backbone interact. energy: 0.020 local terms energy: -61.071336 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -10.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -87.738437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.738437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.738437 (E_RNA) where: Base-Base interactions energy: -33.082 where: short stacking energy: -31.557 Base-Backbone interact. energy: -0.866 local terms energy: -53.790559 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -91.402024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.402024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.402024 (E_RNA) where: Base-Base interactions energy: -38.960 where: short stacking energy: -38.960 Base-Backbone interact. energy: -0.050 local terms energy: -52.392656 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -82.438050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.438050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.438050 (E_RNA) where: Base-Base interactions energy: -35.194 where: short stacking energy: -33.396 Base-Backbone interact. energy: -0.585 local terms energy: -46.659058 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -3.043 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -75.112969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.112969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.112969 (E_RNA) where: Base-Base interactions energy: -34.494 where: short stacking energy: -33.027 Base-Backbone interact. energy: -0.133 local terms energy: -40.486172 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -1.328 tors. eta vs tors. theta energy: -4.728 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: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -74.766908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.766908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.766908 (E_RNA) where: Base-Base interactions energy: -32.534 where: short stacking energy: -31.499 Base-Backbone interact. energy: -0.172 local terms energy: -42.060941 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -3.070 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -77.714173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.714173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.714173 (E_RNA) where: Base-Base interactions energy: -38.163 where: short stacking energy: -36.287 Base-Backbone interact. energy: -0.710 local terms energy: -38.840721 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -7.360 flat angles P-C4'-P energy: 1.227 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -125.062254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.062254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.062254 (E_RNA) where: Base-Base interactions energy: -62.713 where: short stacking energy: -62.713 Base-Backbone interact. energy: -0.197 local terms energy: -62.152216 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -133.867169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.867169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.867169 (E_RNA) where: Base-Base interactions energy: -65.023 where: short stacking energy: -64.659 Base-Backbone interact. energy: -0.000 local terms energy: -68.843597 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -114.820040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.820040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.820040 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -53.418 Base-Backbone interact. energy: -0.119 local terms energy: -61.282381 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -127.741589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.741589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.741589 (E_RNA) where: Base-Base interactions energy: -55.366 where: short stacking energy: -55.366 Base-Backbone interact. energy: -0.010 local terms energy: -72.365158 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -105.339464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.339464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.339464 (E_RNA) where: Base-Base interactions energy: -48.004 where: short stacking energy: -45.937 Base-Backbone interact. energy: 1.592 local terms energy: -58.926593 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -11.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -85.824365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.824365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.824365 (E_RNA) where: Base-Base interactions energy: -39.871 where: short stacking energy: -39.848 Base-Backbone interact. energy: -0.101 local terms energy: -45.852690 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -79.540790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.540790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.540790 (E_RNA) where: Base-Base interactions energy: -30.788 where: short stacking energy: -29.013 Base-Backbone interact. energy: -0.763 local terms energy: -47.989799 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -85.244359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.244359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.244359 (E_RNA) where: Base-Base interactions energy: -34.482 where: short stacking energy: -34.482 Base-Backbone interact. energy: -0.175 local terms energy: -50.586847 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -78.529350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.529350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.529350 (E_RNA) where: Base-Base interactions energy: -28.952 where: short stacking energy: -28.952 Base-Backbone interact. energy: -0.010 local terms energy: -49.566552 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -73.143151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.143151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.143151 (E_RNA) where: Base-Base interactions energy: -24.066 where: short stacking energy: -23.905 Base-Backbone interact. energy: -0.071 local terms energy: -49.006101 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -10.910 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -132.850540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.850540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.850540 (E_RNA) where: Base-Base interactions energy: -65.471 where: short stacking energy: -65.471 Base-Backbone interact. energy: -0.055 local terms energy: -67.324183 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -15.571 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -109.330669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.330669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.330669 (E_RNA) where: Base-Base interactions energy: -52.459 where: short stacking energy: -49.881 Base-Backbone interact. energy: -0.086 local terms energy: -56.784853 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -9.920 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -123.898383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.898383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.898383 (E_RNA) where: Base-Base interactions energy: -60.053 where: short stacking energy: -60.053 Base-Backbone interact. energy: -0.014 local terms energy: -63.831353 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -14.661 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: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -87.319209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.319209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.319209 (E_RNA) where: Base-Base interactions energy: -34.027 where: short stacking energy: -33.114 Base-Backbone interact. energy: -0.186 local terms energy: -53.106306 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -6.508 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -99.861349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.861349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.861349 (E_RNA) where: Base-Base interactions energy: -41.609 where: short stacking energy: -41.609 Base-Backbone interact. energy: -0.077 local terms energy: -58.175107 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -7.858 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: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -94.428424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.428424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.428424 (E_RNA) where: Base-Base interactions energy: -43.693 where: short stacking energy: -43.693 Base-Backbone interact. energy: -0.079 local terms energy: -50.656386 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -5.773 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: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -85.972005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.972005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.972005 (E_RNA) where: Base-Base interactions energy: -29.721 where: short stacking energy: -29.721 Base-Backbone interact. energy: -0.006 local terms energy: -56.244386 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -9.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -80.819287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.819287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.819287 (E_RNA) where: Base-Base interactions energy: -33.424 where: short stacking energy: -33.012 Base-Backbone interact. energy: -0.108 local terms energy: -47.287200 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -10.663 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -8.130 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: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -80.248392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.248392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.248392 (E_RNA) where: Base-Base interactions energy: -26.673 where: short stacking energy: -26.673 Base-Backbone interact. energy: -0.009 local terms energy: -53.566732 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -8.400 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -5.325 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: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -70.215484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.215484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.215484 (E_RNA) where: Base-Base interactions energy: -29.731 where: short stacking energy: -29.731 Base-Backbone interact. energy: -0.159 local terms energy: -40.325280 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: 2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -136.773147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.773147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.773147 (E_RNA) where: Base-Base interactions energy: -67.039 where: short stacking energy: -67.039 Base-Backbone interact. energy: -0.001 local terms energy: -69.732811 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -20.277 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: 243 Temperature: 0.950000 Total energy: -118.641253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.641253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.641253 (E_RNA) where: Base-Base interactions energy: -55.455 where: short stacking energy: -53.670 Base-Backbone interact. energy: -0.096 local terms energy: -63.090320 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -9.621 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -113.027286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.027286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.027286 (E_RNA) where: Base-Base interactions energy: -53.818 where: short stacking energy: -53.818 Base-Backbone interact. energy: 1.063 local terms energy: -60.272936 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -12.079 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: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -92.937488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.937488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.937488 (E_RNA) where: Base-Base interactions energy: -35.294 where: short stacking energy: -35.294 Base-Backbone interact. energy: -0.081 local terms energy: -57.561824 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -7.351 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -99.633772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.633772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.633772 (E_RNA) where: Base-Base interactions energy: -47.646 where: short stacking energy: -45.893 Base-Backbone interact. energy: -0.295 local terms energy: -51.692036 where: bonds (distance) C4'-P energy: -10.677 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -9.051 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -8.080 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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -98.279777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.279777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.279777 (E_RNA) where: Base-Base interactions energy: -43.326 where: short stacking energy: -37.431 Base-Backbone interact. energy: -0.020 local terms energy: -54.932900 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -9.375 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -97.873426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.873426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.873426 (E_RNA) where: Base-Base interactions energy: -46.214 where: short stacking energy: -42.135 Base-Backbone interact. energy: -0.004 local terms energy: -51.654725 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -8.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -76.346806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.346806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.346806 (E_RNA) where: Base-Base interactions energy: -29.072 where: short stacking energy: -27.949 Base-Backbone interact. energy: -0.218 local terms energy: -47.056560 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -6.307 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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -83.788125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.788125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.788125 (E_RNA) where: Base-Base interactions energy: -31.081 where: short stacking energy: -30.775 Base-Backbone interact. energy: -0.134 local terms energy: -52.573295 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -6.764 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: 243 Temperature: 1.350000 Total energy: -66.839125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.839125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.839125 (E_RNA) where: Base-Base interactions energy: -22.234 where: short stacking energy: -22.234 Base-Backbone interact. energy: -0.940 local terms energy: -43.664383 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -8.626 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -3.343 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: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -140.751545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.751545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.751545 (E_RNA) where: Base-Base interactions energy: -68.914 where: short stacking energy: -68.914 Base-Backbone interact. energy: -0.006 local terms energy: -71.831920 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -17.446 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: 244 Temperature: 0.950000 Total energy: -117.016679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.016679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.016679 (E_RNA) where: Base-Base interactions energy: -56.659 where: short stacking energy: -56.659 Base-Backbone interact. energy: -0.005 local terms energy: -60.353123 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -109.708878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.708878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.708878 (E_RNA) where: Base-Base interactions energy: -45.113 where: short stacking energy: -45.113 Base-Backbone interact. energy: -0.006 local terms energy: -64.589659 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -98.327117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.327117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.327117 (E_RNA) where: Base-Base interactions energy: -46.290 where: short stacking energy: -46.290 Base-Backbone interact. energy: -0.034 local terms energy: -52.002630 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -10.515 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: 244 Temperature: 1.100000 Total energy: -111.454403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.454403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.454403 (E_RNA) where: Base-Base interactions energy: -51.009 where: short stacking energy: -48.176 Base-Backbone interact. energy: -0.194 local terms energy: -60.251788 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -103.947622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.947622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.947622 (E_RNA) where: Base-Base interactions energy: -48.335 where: short stacking energy: -46.347 Base-Backbone interact. energy: 0.030 local terms energy: -55.642101 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -6.976 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: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -84.895740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.895740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.895740 (E_RNA) where: Base-Base interactions energy: -35.659 where: short stacking energy: -23.652 Base-Backbone interact. energy: -0.377 local terms energy: -48.860116 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -8.900 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -81.853827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.853827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.853827 (E_RNA) where: Base-Base interactions energy: -38.361 where: short stacking energy: -37.014 Base-Backbone interact. energy: 1.657 local terms energy: -45.150172 where: bonds (distance) C4'-P energy: -7.150 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -68.865505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.865505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.865505 (E_RNA) where: Base-Base interactions energy: -19.057 where: short stacking energy: -19.057 Base-Backbone interact. energy: -0.316 local terms energy: -49.492508 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -69.086013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.086013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.086013 (E_RNA) where: Base-Base interactions energy: -24.281 where: short stacking energy: -19.558 Base-Backbone interact. energy: -0.143 local terms energy: -44.662016 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -137.205987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.205987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.205987 (E_RNA) where: Base-Base interactions energy: -65.521 where: short stacking energy: -65.521 Base-Backbone interact. energy: -0.000 local terms energy: -71.684443 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -112.439091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.439091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.439091 (E_RNA) where: Base-Base interactions energy: -50.970 where: short stacking energy: -48.498 Base-Backbone interact. energy: -0.119 local terms energy: -61.349760 where: bonds (distance) C4'-P energy: -10.227 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -14.298 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: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -107.236576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.236576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.236576 (E_RNA) where: Base-Base interactions energy: -49.890 where: short stacking energy: -49.890 Base-Backbone interact. energy: -0.116 local terms energy: -57.230454 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -12.462 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: 245 Temperature: 1.050000 Total energy: -110.971205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.971205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.971205 (E_RNA) where: Base-Base interactions energy: -45.801 where: short stacking energy: -46.030 Base-Backbone interact. energy: -0.115 local terms energy: -65.055982 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -10.798 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: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -93.724755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.724755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.724755 (E_RNA) where: Base-Base interactions energy: -40.246 where: short stacking energy: -36.800 Base-Backbone interact. energy: 0.138 local terms energy: -53.616505 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -10.366 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -95.937988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.937988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.937988 (E_RNA) where: Base-Base interactions energy: -37.693 where: short stacking energy: -37.693 Base-Backbone interact. energy: 0.027 local terms energy: -58.271801 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -86.651439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.651439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.651439 (E_RNA) where: Base-Base interactions energy: -33.419 where: short stacking energy: -32.222 Base-Backbone interact. energy: -0.182 local terms energy: -53.049561 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -82.433737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.433737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.433737 (E_RNA) where: Base-Base interactions energy: -35.884 where: short stacking energy: -35.884 Base-Backbone interact. energy: -0.364 local terms energy: -46.185688 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -89.325246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.325246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.325246 (E_RNA) where: Base-Base interactions energy: -27.578 where: short stacking energy: -25.976 Base-Backbone interact. energy: -0.008 local terms energy: -61.739380 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -77.648123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.648123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.648123 (E_RNA) where: Base-Base interactions energy: -33.041 where: short stacking energy: -31.913 Base-Backbone interact. energy: -0.010 local terms energy: -44.597078 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -2.904 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -140.368847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.368847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.368847 (E_RNA) where: Base-Base interactions energy: -70.407 where: short stacking energy: -70.407 Base-Backbone interact. energy: -0.001 local terms energy: -69.961734 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -18.046 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: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -121.476441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.476441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.476441 (E_RNA) where: Base-Base interactions energy: -55.967 where: short stacking energy: -55.967 Base-Backbone interact. energy: -0.004 local terms energy: -65.504860 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -10.966 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -106.523332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.523332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.523332 (E_RNA) where: Base-Base interactions energy: -45.601 where: short stacking energy: -45.601 Base-Backbone interact. energy: -0.144 local terms energy: -60.777566 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -110.483838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.483838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.483838 (E_RNA) where: Base-Base interactions energy: -47.383 where: short stacking energy: -47.383 Base-Backbone interact. energy: -0.143 local terms energy: -62.958271 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -91.391225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.391225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.391225 (E_RNA) where: Base-Base interactions energy: -38.481 where: short stacking energy: -38.433 Base-Backbone interact. energy: -0.279 local terms energy: -52.630747 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -81.619032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.619032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.619032 (E_RNA) where: Base-Base interactions energy: -27.001 where: short stacking energy: -27.095 Base-Backbone interact. energy: -0.027 local terms energy: -54.591016 where: bonds (distance) C4'-P energy: -9.638 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -10.985 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -85.605551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.605551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.605551 (E_RNA) where: Base-Base interactions energy: -32.758 where: short stacking energy: -32.758 Base-Backbone interact. energy: 0.772 local terms energy: -53.620015 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -8.290 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -82.895523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.895523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.895523 (E_RNA) where: Base-Base interactions energy: -36.213 where: short stacking energy: -36.213 Base-Backbone interact. energy: -0.785 local terms energy: -45.897807 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -7.749 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: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -78.447593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.447593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.447593 (E_RNA) where: Base-Base interactions energy: -32.316 where: short stacking energy: -32.316 Base-Backbone interact. energy: -0.014 local terms energy: -46.117253 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -73.337218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.337218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.337218 (E_RNA) where: Base-Base interactions energy: -24.895 where: short stacking energy: -24.895 Base-Backbone interact. energy: -0.007 local terms energy: -48.435220 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -6.489 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: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -138.078542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.078542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.078542 (E_RNA) where: Base-Base interactions energy: -66.554 where: short stacking energy: -66.554 Base-Backbone interact. energy: -0.003 local terms energy: -71.522106 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -119.006842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.006842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.006842 (E_RNA) where: Base-Base interactions energy: -58.083 where: short stacking energy: -58.083 Base-Backbone interact. energy: -0.007 local terms energy: -60.916425 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -17.050 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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -102.328200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328200 (E_RNA) where: Base-Base interactions energy: -44.322 where: short stacking energy: -44.322 Base-Backbone interact. energy: -0.016 local terms energy: -57.990155 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -87.662588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.662588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.662588 (E_RNA) where: Base-Base interactions energy: -34.842 where: short stacking energy: -34.842 Base-Backbone interact. energy: -0.288 local terms energy: -52.532932 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -106.555160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.555160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.555160 (E_RNA) where: Base-Base interactions energy: -45.343 where: short stacking energy: -44.643 Base-Backbone interact. energy: -0.064 local terms energy: -61.148243 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -87.161690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.161690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.161690 (E_RNA) where: Base-Base interactions energy: -33.981 where: short stacking energy: -33.981 Base-Backbone interact. energy: -0.007 local terms energy: -53.174370 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -94.052185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.052185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.052185 (E_RNA) where: Base-Base interactions energy: -44.239 where: short stacking energy: -44.239 Base-Backbone interact. energy: -0.012 local terms energy: -49.800979 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -10.091 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -72.516072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.516072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.516072 (E_RNA) where: Base-Base interactions energy: -24.179 where: short stacking energy: -22.622 Base-Backbone interact. energy: -0.186 local terms energy: -48.150763 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -0.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -85.268694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.268694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.268694 (E_RNA) where: Base-Base interactions energy: -39.928 where: short stacking energy: -35.742 Base-Backbone interact. energy: 1.481 local terms energy: -46.821956 where: bonds (distance) C4'-P energy: -8.122 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -5.330 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: 247 Temperature: 1.350000 Total energy: -71.014863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.014863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.014863 (E_RNA) where: Base-Base interactions energy: -23.080 where: short stacking energy: -23.080 Base-Backbone interact. energy: -0.056 local terms energy: -47.878886 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -5.882 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: 248 Temperature: 0.900000 Total energy: -128.703753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.703753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.703753 (E_RNA) where: Base-Base interactions energy: -57.520 where: short stacking energy: -55.872 Base-Backbone interact. energy: -0.002 local terms energy: -71.182376 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -115.614705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.614705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.614705 (E_RNA) where: Base-Base interactions energy: -51.206 where: short stacking energy: -48.019 Base-Backbone interact. energy: 0.166 local terms energy: -64.574485 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -11.342 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -123.564148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.564148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.564148 (E_RNA) where: Base-Base interactions energy: -65.831 where: short stacking energy: -56.151 Base-Backbone interact. energy: -0.183 local terms energy: -57.550660 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -117.632175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.632175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.632175 (E_RNA) where: Base-Base interactions energy: -53.514 where: short stacking energy: -53.514 Base-Backbone interact. energy: -0.011 local terms energy: -64.107514 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -88.319688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.319688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.319688 (E_RNA) where: Base-Base interactions energy: -31.812 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.006 local terms energy: -56.501679 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -92.911337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.911337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.911337 (E_RNA) where: Base-Base interactions energy: -38.408 where: short stacking energy: -37.522 Base-Backbone interact. energy: -0.003 local terms energy: -54.499998 where: bonds (distance) C4'-P energy: -9.216 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -9.474 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: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -74.971632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.971632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.971632 (E_RNA) where: Base-Base interactions energy: -28.601 where: short stacking energy: -28.601 Base-Backbone interact. energy: -0.012 local terms energy: -46.359316 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -72.930246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.930246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.930246 (E_RNA) where: Base-Base interactions energy: -30.877 where: short stacking energy: -24.207 Base-Backbone interact. energy: -0.307 local terms energy: -41.746855 where: bonds (distance) C4'-P energy: -9.194 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -4.273 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: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -83.090302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.090302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.090302 (E_RNA) where: Base-Base interactions energy: -28.034 where: short stacking energy: -28.034 Base-Backbone interact. energy: -0.090 local terms energy: -54.966396 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -71.104085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.104085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.104085 (E_RNA) where: Base-Base interactions energy: -26.630 where: short stacking energy: -25.564 Base-Backbone interact. energy: 0.388 local terms energy: -44.862294 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -123.392996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.392996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.392996 (E_RNA) where: Base-Base interactions energy: -60.591 where: short stacking energy: -60.591 Base-Backbone interact. energy: -0.607 local terms energy: -62.194135 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -10.352 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -131.903778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.903778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.903778 (E_RNA) where: Base-Base interactions energy: -65.001 where: short stacking energy: -58.870 Base-Backbone interact. energy: -0.233 local terms energy: -66.669290 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -108.244130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.244130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.244130 (E_RNA) where: Base-Base interactions energy: -49.652 where: short stacking energy: -49.652 Base-Backbone interact. energy: -0.079 local terms energy: -58.512538 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -9.350 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: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -106.458872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.458872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.458872 (E_RNA) where: Base-Base interactions energy: -45.697 where: short stacking energy: -44.666 Base-Backbone interact. energy: -0.002 local terms energy: -60.759602 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -9.131 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -97.415761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.415761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.415761 (E_RNA) where: Base-Base interactions energy: -42.823 where: short stacking energy: -40.463 Base-Backbone interact. energy: -0.174 local terms energy: -54.418716 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -85.983481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.983481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.983481 (E_RNA) where: Base-Base interactions energy: -37.204 where: short stacking energy: -36.698 Base-Backbone interact. energy: -0.144 local terms energy: -48.635677 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -82.255892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.255892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.255892 (E_RNA) where: Base-Base interactions energy: -35.539 where: short stacking energy: -35.539 Base-Backbone interact. energy: -0.007 local terms energy: -46.709472 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -12.003 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -3.744 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -68.682439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.682439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.682439 (E_RNA) where: Base-Base interactions energy: -24.199 where: short stacking energy: -24.199 Base-Backbone interact. energy: -0.040 local terms energy: -44.444353 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -85.077058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.077058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.077058 (E_RNA) where: Base-Base interactions energy: -32.592 where: short stacking energy: -29.491 Base-Backbone interact. energy: 0.358 local terms energy: -52.843548 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -75.705746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.705746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.705746 (E_RNA) where: Base-Base interactions energy: -37.740 where: short stacking energy: -36.504 Base-Backbone interact. energy: -0.214 local terms energy: -37.751643 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -8.816 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -1.054 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -131.135836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.135836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.135836 (E_RNA) where: Base-Base interactions energy: -60.201 where: short stacking energy: -60.083 Base-Backbone interact. energy: -0.973 local terms energy: -69.962419 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -120.678446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.678446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.678446 (E_RNA) where: Base-Base interactions energy: -55.665 where: short stacking energy: -55.665 Base-Backbone interact. energy: -0.005 local terms energy: -65.008567 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -14.058 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -120.708379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.708379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.708379 (E_RNA) where: Base-Base interactions energy: -59.439 where: short stacking energy: -53.954 Base-Backbone interact. energy: -0.048 local terms energy: -61.221438 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -9.926 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -111.470124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.470124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.470124 (E_RNA) where: Base-Base interactions energy: -57.901 where: short stacking energy: -57.901 Base-Backbone interact. energy: -0.012 local terms energy: -53.557190 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -8.828 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -89.358541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.358541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.358541 (E_RNA) where: Base-Base interactions energy: -40.296 where: short stacking energy: -40.296 Base-Backbone interact. energy: -0.577 local terms energy: -48.485322 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -3.363 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -95.946470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.946470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.946470 (E_RNA) where: Base-Base interactions energy: -37.052 where: short stacking energy: -37.052 Base-Backbone interact. energy: -0.941 local terms energy: -57.953357 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -83.878420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.878420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.878420 (E_RNA) where: Base-Base interactions energy: -34.223 where: short stacking energy: -34.146 Base-Backbone interact. energy: 0.999 local terms energy: -50.654878 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -5.071 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: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -84.840233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.840233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.840233 (E_RNA) where: Base-Base interactions energy: -31.140 where: short stacking energy: -31.140 Base-Backbone interact. energy: -0.053 local terms energy: -53.647976 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -7.886 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: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -68.058404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.058404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.058404 (E_RNA) where: Base-Base interactions energy: -29.885 where: short stacking energy: -29.885 Base-Backbone interact. energy: -0.152 local terms energy: -38.020966 where: bonds (distance) C4'-P energy: -9.191 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -2.675 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -5.339 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: 250 Temperature: 1.350000 Total energy: -68.843641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.843641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.843641 (E_RNA) where: Base-Base interactions energy: -27.467 where: short stacking energy: -27.467 Base-Backbone interact. energy: 1.291 local terms energy: -42.667571 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -11.290 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -131.329307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.329307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.329307 (E_RNA) where: Base-Base interactions energy: -56.147 where: short stacking energy: -56.147 Base-Backbone interact. energy: -0.009 local terms energy: -75.174068 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -17.132 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -110.080478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.080478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.080478 (E_RNA) where: Base-Base interactions energy: -52.938 where: short stacking energy: -50.871 Base-Backbone interact. energy: -0.003 local terms energy: -57.139227 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -4.241 tors. eta vs tors. theta energy: -12.224 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: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -108.187977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.187977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.187977 (E_RNA) where: Base-Base interactions energy: -51.181 where: short stacking energy: -43.421 Base-Backbone interact. energy: 0.250 local terms energy: -57.256899 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -9.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -104.817155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.817155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.817155 (E_RNA) where: Base-Base interactions energy: -43.741 where: short stacking energy: -43.741 Base-Backbone interact. energy: -0.003 local terms energy: -61.073322 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -88.124524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.124524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.124524 (E_RNA) where: Base-Base interactions energy: -34.915 where: short stacking energy: -32.220 Base-Backbone interact. energy: -0.117 local terms energy: -53.092158 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -99.117707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.117707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.117707 (E_RNA) where: Base-Base interactions energy: -45.582 where: short stacking energy: -42.215 Base-Backbone interact. energy: -0.034 local terms energy: -53.501874 where: bonds (distance) C4'-P energy: -10.743 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -85.952456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.952456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.952456 (E_RNA) where: Base-Base interactions energy: -34.517 where: short stacking energy: -34.517 Base-Backbone interact. energy: -0.065 local terms energy: -51.371223 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -99.049438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.049438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.049438 (E_RNA) where: Base-Base interactions energy: -39.649 where: short stacking energy: -39.649 Base-Backbone interact. energy: -0.066 local terms energy: -59.333808 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -74.424632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.424632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.424632 (E_RNA) where: Base-Base interactions energy: -31.740 where: short stacking energy: -30.632 Base-Backbone interact. energy: -0.269 local terms energy: -42.415651 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -6.435 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -74.429080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.429080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.429080 (E_RNA) where: Base-Base interactions energy: -30.277 where: short stacking energy: -26.933 Base-Backbone interact. energy: -0.077 local terms energy: -44.074688 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -5.131 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: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -132.671101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.671101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.671101 (E_RNA) where: Base-Base interactions energy: -67.364 where: short stacking energy: -67.364 Base-Backbone interact. energy: -0.007 local terms energy: -65.300333 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -16.783 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -105.070513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.070513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.070513 (E_RNA) where: Base-Base interactions energy: -52.024 where: short stacking energy: -46.634 Base-Backbone interact. energy: -0.104 local terms energy: -52.942834 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -110.631884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.631884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.631884 (E_RNA) where: Base-Base interactions energy: -53.615 where: short stacking energy: -51.086 Base-Backbone interact. energy: 0.089 local terms energy: -57.106303 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -95.964682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.964682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.964682 (E_RNA) where: Base-Base interactions energy: -35.404 where: short stacking energy: -35.404 Base-Backbone interact. energy: -0.909 local terms energy: -59.652078 where: bonds (distance) C4'-P energy: -8.719 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -84.608433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.608433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.608433 (E_RNA) where: Base-Base interactions energy: -32.573 where: short stacking energy: -32.573 Base-Backbone interact. energy: -0.234 local terms energy: -51.801722 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -8.982 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -80.042258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.042258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.042258 (E_RNA) where: Base-Base interactions energy: -32.522 where: short stacking energy: -27.882 Base-Backbone interact. energy: -0.143 local terms energy: -47.377120 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -0.482 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: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -78.545008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.545008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.545008 (E_RNA) where: Base-Base interactions energy: -32.622 where: short stacking energy: -31.216 Base-Backbone interact. energy: 0.511 local terms energy: -46.433745 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -81.308874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.308874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.308874 (E_RNA) where: Base-Base interactions energy: -35.659 where: short stacking energy: -35.303 Base-Backbone interact. energy: 1.365 local terms energy: -47.014200 where: bonds (distance) C4'-P energy: -6.594 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -76.279620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.279620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.279620 (E_RNA) where: Base-Base interactions energy: -24.250 where: short stacking energy: -23.931 Base-Backbone interact. energy: 1.288 local terms energy: -53.317889 where: bonds (distance) C4'-P energy: -8.101 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -10.355 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -72.354481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.354481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.354481 (E_RNA) where: Base-Base interactions energy: -22.069 where: short stacking energy: -20.186 Base-Backbone interact. energy: -0.308 local terms energy: -49.978258 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -128.640470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.640470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.640470 (E_RNA) where: Base-Base interactions energy: -59.922 where: short stacking energy: -56.353 Base-Backbone interact. energy: -0.005 local terms energy: -68.713885 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -111.183445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.183445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.183445 (E_RNA) where: Base-Base interactions energy: -48.549 where: short stacking energy: -48.321 Base-Backbone interact. energy: -0.103 local terms energy: -62.531842 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -11.197 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -99.836003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.836003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.836003 (E_RNA) where: Base-Base interactions energy: -39.388 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.074 local terms energy: -60.374483 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -97.696315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.696315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.696315 (E_RNA) where: Base-Base interactions energy: -38.570 where: short stacking energy: -33.932 Base-Backbone interact. energy: -0.225 local terms energy: -58.901348 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -92.318895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.318895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.318895 (E_RNA) where: Base-Base interactions energy: -37.407 where: short stacking energy: -38.707 Base-Backbone interact. energy: -0.132 local terms energy: -54.780119 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -9.864 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -82.004944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.004944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.004944 (E_RNA) where: Base-Base interactions energy: -32.758 where: short stacking energy: -32.005 Base-Backbone interact. energy: -0.486 local terms energy: -48.760469 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -80.335093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.335093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.335093 (E_RNA) where: Base-Base interactions energy: -34.172 where: short stacking energy: -29.502 Base-Backbone interact. energy: -0.131 local terms energy: -46.032726 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -89.051533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.051533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.051533 (E_RNA) where: Base-Base interactions energy: -32.870 where: short stacking energy: -32.785 Base-Backbone interact. energy: -0.133 local terms energy: -56.048587 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -76.328255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.328255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.328255 (E_RNA) where: Base-Base interactions energy: -27.675 where: short stacking energy: -25.936 Base-Backbone interact. energy: -0.060 local terms energy: -48.593234 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -9.667 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -70.488327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.488327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.488327 (E_RNA) where: Base-Base interactions energy: -24.132 where: short stacking energy: -24.132 Base-Backbone interact. energy: 0.606 local terms energy: -46.962380 where: bonds (distance) C4'-P energy: -8.877 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -115.350634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.350634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.350634 (E_RNA) where: Base-Base interactions energy: -54.631 where: short stacking energy: -47.552 Base-Backbone interact. energy: -0.063 local terms energy: -60.656388 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -2.573 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: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -114.414631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.414631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.414631 (E_RNA) where: Base-Base interactions energy: -51.624 where: short stacking energy: -51.624 Base-Backbone interact. energy: -0.003 local terms energy: -62.788377 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -104.659366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.659366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.659366 (E_RNA) where: Base-Base interactions energy: -44.768 where: short stacking energy: -44.768 Base-Backbone interact. energy: -0.032 local terms energy: -59.859765 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -93.353423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.353423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.353423 (E_RNA) where: Base-Base interactions energy: -38.714 where: short stacking energy: -37.482 Base-Backbone interact. energy: -0.285 local terms energy: -54.353549 where: bonds (distance) C4'-P energy: -10.583 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -8.308 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -80.402642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.402642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.402642 (E_RNA) where: Base-Base interactions energy: -28.475 where: short stacking energy: -23.030 Base-Backbone interact. energy: -0.153 local terms energy: -51.775076 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -87.891920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.891920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.891920 (E_RNA) where: Base-Base interactions energy: -36.963 where: short stacking energy: -36.904 Base-Backbone interact. energy: -0.473 local terms energy: -50.456340 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -8.226 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: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -83.416068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.416068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.416068 (E_RNA) where: Base-Base interactions energy: -38.152 where: short stacking energy: -38.152 Base-Backbone interact. energy: 0.527 local terms energy: -45.791711 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -5.727 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -80.810673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.810673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.810673 (E_RNA) where: Base-Base interactions energy: -31.058 where: short stacking energy: -28.083 Base-Backbone interact. energy: -0.511 local terms energy: -49.241805 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -4.437 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -79.930572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.930572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.930572 (E_RNA) where: Base-Base interactions energy: -34.346 where: short stacking energy: -34.346 Base-Backbone interact. energy: -0.022 local terms energy: -45.562897 where: bonds (distance) C4'-P energy: -7.135 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -65.752655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.752655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.752655 (E_RNA) where: Base-Base interactions energy: -17.070 where: short stacking energy: -15.630 Base-Backbone interact. energy: 0.242 local terms energy: -48.924804 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -1.346 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: 255 Temperature: 0.900000 Total energy: -128.304984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.304984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.304984 (E_RNA) where: Base-Base interactions energy: -57.170 where: short stacking energy: -56.433 Base-Backbone interact. energy: -0.000 local terms energy: -71.134600 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -14.756 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -117.762974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.762974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.762974 (E_RNA) where: Base-Base interactions energy: -56.681 where: short stacking energy: -51.355 Base-Backbone interact. energy: -0.084 local terms energy: -60.998404 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -10.970 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -12.585 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: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -118.378841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.378841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.378841 (E_RNA) where: Base-Base interactions energy: -57.517 where: short stacking energy: -57.517 Base-Backbone interact. energy: -0.003 local terms energy: -60.858308 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -9.355 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -14.877 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -93.548601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.548601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.548601 (E_RNA) where: Base-Base interactions energy: -39.766 where: short stacking energy: -39.766 Base-Backbone interact. energy: -0.097 local terms energy: -53.685543 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -112.389997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.389997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.389997 (E_RNA) where: Base-Base interactions energy: -48.437 where: short stacking energy: -44.745 Base-Backbone interact. energy: -0.199 local terms energy: -63.754304 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -91.776111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.776111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.776111 (E_RNA) where: Base-Base interactions energy: -41.011 where: short stacking energy: -38.160 Base-Backbone interact. energy: -0.056 local terms energy: -50.708959 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -9.635 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -93.822605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.822605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.822605 (E_RNA) where: Base-Base interactions energy: -41.648 where: short stacking energy: -41.648 Base-Backbone interact. energy: -0.162 local terms energy: -52.012460 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -5.486 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -10.003 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: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -85.340323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.340323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.340323 (E_RNA) where: Base-Base interactions energy: -39.633 where: short stacking energy: -38.621 Base-Backbone interact. energy: -0.084 local terms energy: -45.623203 where: bonds (distance) C4'-P energy: -8.653 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -2.769 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -78.373081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.373081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.373081 (E_RNA) where: Base-Base interactions energy: -31.729 where: short stacking energy: -27.681 Base-Backbone interact. energy: -0.905 local terms energy: -45.738846 where: bonds (distance) C4'-P energy: -7.155 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -79.259376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.259376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.259376 (E_RNA) where: Base-Base interactions energy: -28.750 where: short stacking energy: -28.171 Base-Backbone interact. energy: -0.091 local terms energy: -50.418429 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -137.031077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.031077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.031077 (E_RNA) where: Base-Base interactions energy: -67.900 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.496 local terms energy: -68.635459 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -121.680289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.680289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.680289 (E_RNA) where: Base-Base interactions energy: -53.863 where: short stacking energy: -53.863 Base-Backbone interact. energy: -0.002 local terms energy: -67.816196 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -110.789072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.789072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.789072 (E_RNA) where: Base-Base interactions energy: -54.489 where: short stacking energy: -54.489 Base-Backbone interact. energy: -0.099 local terms energy: -56.201398 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -99.789535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.789535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.789535 (E_RNA) where: Base-Base interactions energy: -42.576 where: short stacking energy: -40.543 Base-Backbone interact. energy: -0.021 local terms energy: -57.192739 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -111.282908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.282908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.282908 (E_RNA) where: Base-Base interactions energy: -48.255 where: short stacking energy: -48.255 Base-Backbone interact. energy: -0.090 local terms energy: -62.938387 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -10.294 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -83.598477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.598477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.598477 (E_RNA) where: Base-Base interactions energy: -34.178 where: short stacking energy: -28.637 Base-Backbone interact. energy: -0.072 local terms energy: -49.347776 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -81.132438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.132438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.132438 (E_RNA) where: Base-Base interactions energy: -32.175 where: short stacking energy: -32.175 Base-Backbone interact. energy: -0.127 local terms energy: -48.830955 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -84.069911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.069911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.069911 (E_RNA) where: Base-Base interactions energy: -30.937 where: short stacking energy: -30.937 Base-Backbone interact. energy: -0.012 local terms energy: -53.121493 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -76.726817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.726817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.726817 (E_RNA) where: Base-Base interactions energy: -36.811 where: short stacking energy: -36.811 Base-Backbone interact. energy: -0.112 local terms energy: -39.803983 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -8.049 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -68.880017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.880017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.880017 (E_RNA) where: Base-Base interactions energy: -23.192 where: short stacking energy: -20.077 Base-Backbone interact. energy: -0.820 local terms energy: -44.868593 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -9.802 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -126.361638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.361638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.361638 (E_RNA) where: Base-Base interactions energy: -61.453 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.001 local terms energy: -64.907825 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -14.431 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -120.518084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.518084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.518084 (E_RNA) where: Base-Base interactions energy: -58.045 where: short stacking energy: -58.045 Base-Backbone interact. energy: -0.093 local terms energy: -62.380381 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -13.612 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: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -102.623602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.623602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.623602 (E_RNA) where: Base-Base interactions energy: -46.444 where: short stacking energy: -46.444 Base-Backbone interact. energy: -0.075 local terms energy: -56.104067 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -112.524772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.524772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.524772 (E_RNA) where: Base-Base interactions energy: -48.630 where: short stacking energy: -48.630 Base-Backbone interact. energy: -0.776 local terms energy: -63.118162 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -110.239230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.239230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.239230 (E_RNA) where: Base-Base interactions energy: -53.007 where: short stacking energy: -53.007 Base-Backbone interact. energy: -0.123 local terms energy: -57.109515 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -87.879626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.879626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.879626 (E_RNA) where: Base-Base interactions energy: -33.617 where: short stacking energy: -33.441 Base-Backbone interact. energy: -0.872 local terms energy: -53.390401 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -85.521705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.521705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.521705 (E_RNA) where: Base-Base interactions energy: -42.776 where: short stacking energy: -38.394 Base-Backbone interact. energy: -0.013 local terms energy: -42.732987 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -4.363 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: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -79.867136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.867136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.867136 (E_RNA) where: Base-Base interactions energy: -31.012 where: short stacking energy: -31.212 Base-Backbone interact. energy: -0.625 local terms energy: -48.230105 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -77.837888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.837888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.837888 (E_RNA) where: Base-Base interactions energy: -30.018 where: short stacking energy: -30.018 Base-Backbone interact. energy: -0.595 local terms energy: -47.225522 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -72.484332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.484332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.484332 (E_RNA) where: Base-Base interactions energy: -22.888 where: short stacking energy: -16.261 Base-Backbone interact. energy: -1.010 local terms energy: -48.586299 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -107.252207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.252207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.252207 (E_RNA) where: Base-Base interactions energy: -47.396 where: short stacking energy: -47.396 Base-Backbone interact. energy: -0.118 local terms energy: -59.738857 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -117.617989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.617989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.617989 (E_RNA) where: Base-Base interactions energy: -53.624 where: short stacking energy: -52.353 Base-Backbone interact. energy: 0.032 local terms energy: -64.025873 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -125.371475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.371475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.371475 (E_RNA) where: Base-Base interactions energy: -60.767 where: short stacking energy: -55.157 Base-Backbone interact. energy: -0.005 local terms energy: -64.599123 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -16.263 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: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -101.720364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.720364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.720364 (E_RNA) where: Base-Base interactions energy: -44.367 where: short stacking energy: -35.694 Base-Backbone interact. energy: -0.250 local terms energy: -57.102970 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -92.335601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.335601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.335601 (E_RNA) where: Base-Base interactions energy: -34.717 where: short stacking energy: -33.937 Base-Backbone interact. energy: -0.128 local terms energy: -57.490238 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -85.448735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.448735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.448735 (E_RNA) where: Base-Base interactions energy: -30.873 where: short stacking energy: -30.741 Base-Backbone interact. energy: -0.003 local terms energy: -54.572743 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -7.976 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -81.902776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.902776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.902776 (E_RNA) where: Base-Base interactions energy: -34.937 where: short stacking energy: -34.072 Base-Backbone interact. energy: -0.141 local terms energy: -46.824129 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -10.149 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -4.172 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: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -89.874070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.874070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.874070 (E_RNA) where: Base-Base interactions energy: -37.976 where: short stacking energy: -35.126 Base-Backbone interact. energy: -0.124 local terms energy: -51.774330 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -9.656 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -74.584777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.584777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.584777 (E_RNA) where: Base-Base interactions energy: -31.367 where: short stacking energy: -31.367 Base-Backbone interact. energy: -0.026 local terms energy: -43.191558 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -2.021 tors. eta vs tors. theta energy: -2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -78.720655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.720655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.720655 (E_RNA) where: Base-Base interactions energy: -28.438 where: short stacking energy: -28.109 Base-Backbone interact. energy: -0.061 local terms energy: -50.220903 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -124.605376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.605376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.605376 (E_RNA) where: Base-Base interactions energy: -58.472 where: short stacking energy: -57.208 Base-Backbone interact. energy: -0.000 local terms energy: -66.133745 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -16.634 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -121.345962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.345962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.345962 (E_RNA) where: Base-Base interactions energy: -57.030 where: short stacking energy: -57.030 Base-Backbone interact. energy: -0.237 local terms energy: -64.079602 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -14.667 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: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -108.629972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.629972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.629972 (E_RNA) where: Base-Base interactions energy: -51.852 where: short stacking energy: -51.852 Base-Backbone interact. energy: -0.078 local terms energy: -56.699800 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -99.466423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.466423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.466423 (E_RNA) where: Base-Base interactions energy: -42.571 where: short stacking energy: -41.834 Base-Backbone interact. energy: -0.647 local terms energy: -56.248930 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -102.609255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.609255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.609255 (E_RNA) where: Base-Base interactions energy: -42.913 where: short stacking energy: -39.979 Base-Backbone interact. energy: -0.460 local terms energy: -59.236884 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -104.862790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.862790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.862790 (E_RNA) where: Base-Base interactions energy: -38.491 where: short stacking energy: -38.491 Base-Backbone interact. energy: -0.080 local terms energy: -66.291818 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -70.740473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.740473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.740473 (E_RNA) where: Base-Base interactions energy: -23.595 where: short stacking energy: -23.595 Base-Backbone interact. energy: -0.779 local terms energy: -46.366550 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -79.862687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.862687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.862687 (E_RNA) where: Base-Base interactions energy: -34.264 where: short stacking energy: -33.640 Base-Backbone interact. energy: -0.327 local terms energy: -45.271544 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -2.971 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -85.486696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.486696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.486696 (E_RNA) where: Base-Base interactions energy: -29.469 where: short stacking energy: -29.469 Base-Backbone interact. energy: -0.125 local terms energy: -55.892965 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -71.965419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.965419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.965419 (E_RNA) where: Base-Base interactions energy: -29.563 where: short stacking energy: -28.347 Base-Backbone interact. energy: 1.800 local terms energy: -44.202711 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -8.834 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -129.240017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.240017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.240017 (E_RNA) where: Base-Base interactions energy: -61.541 where: short stacking energy: -61.641 Base-Backbone interact. energy: -0.195 local terms energy: -67.503955 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -106.958051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.958051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.958051 (E_RNA) where: Base-Base interactions energy: -45.508 where: short stacking energy: -45.508 Base-Backbone interact. energy: -0.187 local terms energy: -61.262544 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -12.379 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: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -114.439301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.439301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.439301 (E_RNA) where: Base-Base interactions energy: -55.606 where: short stacking energy: -55.046 Base-Backbone interact. energy: -0.001 local terms energy: -58.832509 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -11.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -109.700358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.700358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.700358 (E_RNA) where: Base-Base interactions energy: -50.309 where: short stacking energy: -49.760 Base-Backbone interact. energy: -0.716 local terms energy: -58.675623 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -85.237386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.237386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.237386 (E_RNA) where: Base-Base interactions energy: -32.066 where: short stacking energy: -29.959 Base-Backbone interact. energy: -1.444 local terms energy: -51.727125 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -88.605225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.605225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.605225 (E_RNA) where: Base-Base interactions energy: -37.280 where: short stacking energy: -36.254 Base-Backbone interact. energy: -0.636 local terms energy: -50.688540 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -80.215628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.215628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.215628 (E_RNA) where: Base-Base interactions energy: -35.338 where: short stacking energy: -32.717 Base-Backbone interact. energy: -0.162 local terms energy: -44.715559 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -6.189 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -5.193 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: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -86.281842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.281842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.281842 (E_RNA) where: Base-Base interactions energy: -40.549 where: short stacking energy: -37.644 Base-Backbone interact. energy: -0.003 local terms energy: -45.729930 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -7.182 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -84.591240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.591240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.591240 (E_RNA) where: Base-Base interactions energy: -32.780 where: short stacking energy: -30.739 Base-Backbone interact. energy: -0.152 local terms energy: -51.658644 where: bonds (distance) C4'-P energy: -6.745 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -76.680796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.680796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.680796 (E_RNA) where: Base-Base interactions energy: -25.841 where: short stacking energy: -25.410 Base-Backbone interact. energy: -0.183 local terms energy: -50.656886 where: bonds (distance) C4'-P energy: -10.094 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -122.435924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.435924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.435924 (E_RNA) where: Base-Base interactions energy: -57.461 where: short stacking energy: -57.461 Base-Backbone interact. energy: -0.067 local terms energy: -64.908312 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -10.566 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -14.574 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -108.511534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.511534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.511534 (E_RNA) where: Base-Base interactions energy: -47.635 where: short stacking energy: -44.249 Base-Backbone interact. energy: -0.037 local terms energy: -60.839243 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -9.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -111.652549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.652549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.652549 (E_RNA) where: Base-Base interactions energy: -53.969 where: short stacking energy: -54.569 Base-Backbone interact. energy: 0.228 local terms energy: -57.911482 where: bonds (distance) C4'-P energy: -8.406 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -104.625453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.625453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.625453 (E_RNA) where: Base-Base interactions energy: -50.328 where: short stacking energy: -48.111 Base-Backbone interact. energy: -0.137 local terms energy: -54.160870 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -92.761012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.761012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.761012 (E_RNA) where: Base-Base interactions energy: -44.422 where: short stacking energy: -44.422 Base-Backbone interact. energy: -0.013 local terms energy: -48.326461 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -95.244898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.244898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.244898 (E_RNA) where: Base-Base interactions energy: -48.557 where: short stacking energy: -46.354 Base-Backbone interact. energy: 0.043 local terms energy: -46.730599 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -11.002 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -88.466238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.466238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.466238 (E_RNA) where: Base-Base interactions energy: -35.600 where: short stacking energy: -35.600 Base-Backbone interact. energy: -0.385 local terms energy: -52.480916 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -6.633 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: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -94.316585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.316585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.316585 (E_RNA) where: Base-Base interactions energy: -36.382 where: short stacking energy: -36.382 Base-Backbone interact. energy: -0.088 local terms energy: -57.846163 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -8.283 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: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -81.598462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.598462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.598462 (E_RNA) where: Base-Base interactions energy: -40.486 where: short stacking energy: -40.486 Base-Backbone interact. energy: -0.111 local terms energy: -41.001451 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -5.907 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -2.257 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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -66.631081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.631081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.631081 (E_RNA) where: Base-Base interactions energy: -24.747 where: short stacking energy: -23.308 Base-Backbone interact. energy: -0.133 local terms energy: -41.750792 where: bonds (distance) C4'-P energy: -6.149 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -127.533397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.533397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.533397 (E_RNA) where: Base-Base interactions energy: -60.988 where: short stacking energy: -60.988 Base-Backbone interact. energy: -0.105 local terms energy: -66.440416 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -117.563384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.563384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.563384 (E_RNA) where: Base-Base interactions energy: -56.691 where: short stacking energy: -53.378 Base-Backbone interact. energy: -1.200 local terms energy: -59.672094 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -8.375 flat angles C4'-P-C4' energy: -10.602 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -15.553 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: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -103.041186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.041186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.041186 (E_RNA) where: Base-Base interactions energy: -39.192 where: short stacking energy: -39.192 Base-Backbone interact. energy: -0.037 local terms energy: -63.812046 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -94.416613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.416613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.416613 (E_RNA) where: Base-Base interactions energy: -39.894 where: short stacking energy: -39.894 Base-Backbone interact. energy: -0.017 local terms energy: -54.505982 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -93.274932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.274932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.274932 (E_RNA) where: Base-Base interactions energy: -47.277 where: short stacking energy: -46.990 Base-Backbone interact. energy: 0.200 local terms energy: -46.197404 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -8.847 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -89.195034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.195034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.195034 (E_RNA) where: Base-Base interactions energy: -39.474 where: short stacking energy: -35.002 Base-Backbone interact. energy: -0.568 local terms energy: -49.152924 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -87.555930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.555930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.555930 (E_RNA) where: Base-Base interactions energy: -40.992 where: short stacking energy: -39.397 Base-Backbone interact. energy: -0.038 local terms energy: -46.525404 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -6.182 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -76.791846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.791846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.791846 (E_RNA) where: Base-Base interactions energy: -27.873 where: short stacking energy: -26.743 Base-Backbone interact. energy: 0.713 local terms energy: -49.631889 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -7.181 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -5.542 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -70.832764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.832764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.832764 (E_RNA) where: Base-Base interactions energy: -20.262 where: short stacking energy: -20.262 Base-Backbone interact. energy: -0.271 local terms energy: -50.300253 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -8.247 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -72.290465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.290465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.290465 (E_RNA) where: Base-Base interactions energy: -29.460 where: short stacking energy: -27.471 Base-Backbone interact. energy: -0.122 local terms energy: -42.709280 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -6.013 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -117.423309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.423309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.423309 (E_RNA) where: Base-Base interactions energy: -50.505 where: short stacking energy: -47.460 Base-Backbone interact. energy: -0.119 local terms energy: -66.799302 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -111.553544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.553544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.553544 (E_RNA) where: Base-Base interactions energy: -47.334 where: short stacking energy: -46.912 Base-Backbone interact. energy: 0.110 local terms energy: -64.329129 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -105.776672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.776672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.776672 (E_RNA) where: Base-Base interactions energy: -46.103 where: short stacking energy: -45.897 Base-Backbone interact. energy: -0.097 local terms energy: -59.577071 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -101.129322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.129322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.129322 (E_RNA) where: Base-Base interactions energy: -43.459 where: short stacking energy: -43.459 Base-Backbone interact. energy: -0.091 local terms energy: -57.579117 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -7.078 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: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -88.718473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.718473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.718473 (E_RNA) where: Base-Base interactions energy: -34.136 where: short stacking energy: -33.853 Base-Backbone interact. energy: -0.189 local terms energy: -54.394326 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -6.882 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: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -85.542539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.542539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.542539 (E_RNA) where: Base-Base interactions energy: -30.577 where: short stacking energy: -29.507 Base-Backbone interact. energy: -0.088 local terms energy: -54.877948 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -83.105786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.105786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.105786 (E_RNA) where: Base-Base interactions energy: -37.810 where: short stacking energy: -34.646 Base-Backbone interact. energy: -0.024 local terms energy: -45.271005 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: -3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -74.639251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.639251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.639251 (E_RNA) where: Base-Base interactions energy: -31.511 where: short stacking energy: -33.411 Base-Backbone interact. energy: -0.325 local terms energy: -42.804124 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -75.299565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.299565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.299565 (E_RNA) where: Base-Base interactions energy: -30.463 where: short stacking energy: -30.353 Base-Backbone interact. energy: -1.002 local terms energy: -43.835107 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -2.571 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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -77.500219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.500219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.500219 (E_RNA) where: Base-Base interactions energy: -35.436 where: short stacking energy: -34.848 Base-Backbone interact. energy: -0.491 local terms energy: -41.572934 where: bonds (distance) C4'-P energy: -4.580 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -114.973580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.973580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.973580 (E_RNA) where: Base-Base interactions energy: -45.637 where: short stacking energy: -45.637 Base-Backbone interact. energy: -0.787 local terms energy: -68.549007 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -14.229 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: 264 Temperature: 0.950000 Total energy: -118.188719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.188719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.188719 (E_RNA) where: Base-Base interactions energy: -59.295 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.002 local terms energy: -58.891933 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -14.268 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: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -103.347403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.347403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.347403 (E_RNA) where: Base-Base interactions energy: -41.104 where: short stacking energy: -40.375 Base-Backbone interact. energy: -0.167 local terms energy: -62.077170 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -101.148972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.148972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.148972 (E_RNA) where: Base-Base interactions energy: -49.132 where: short stacking energy: -40.993 Base-Backbone interact. energy: -0.680 local terms energy: -51.336471 where: bonds (distance) C4'-P energy: -7.974 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -93.157459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.157459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.157459 (E_RNA) where: Base-Base interactions energy: -35.750 where: short stacking energy: -35.372 Base-Backbone interact. energy: -0.082 local terms energy: -57.325518 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -6.995 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -100.198657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.198657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.198657 (E_RNA) where: Base-Base interactions energy: -43.750 where: short stacking energy: -41.427 Base-Backbone interact. energy: -0.129 local terms energy: -56.319699 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -9.473 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: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -88.530279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.530279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.530279 (E_RNA) where: Base-Base interactions energy: -44.247 where: short stacking energy: -38.822 Base-Backbone interact. energy: -0.841 local terms energy: -43.441541 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -9.295 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -80.165169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.165169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.165169 (E_RNA) where: Base-Base interactions energy: -36.305 where: short stacking energy: -35.060 Base-Backbone interact. energy: 1.484 local terms energy: -45.343566 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -7.415 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -7.028 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: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -74.609150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.609150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.609150 (E_RNA) where: Base-Base interactions energy: -30.043 where: short stacking energy: -24.197 Base-Backbone interact. energy: -0.140 local terms energy: -44.425659 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -75.666941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.666941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.666941 (E_RNA) where: Base-Base interactions energy: -27.906 where: short stacking energy: -27.906 Base-Backbone interact. energy: -0.086 local terms energy: -47.674748 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -118.407483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.407483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.407483 (E_RNA) where: Base-Base interactions energy: -56.485 where: short stacking energy: -56.485 Base-Backbone interact. energy: -0.005 local terms energy: -61.917228 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -126.195266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.195266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.195266 (E_RNA) where: Base-Base interactions energy: -57.713 where: short stacking energy: -54.812 Base-Backbone interact. energy: 0.148 local terms energy: -68.630491 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -103.411002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.411002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.411002 (E_RNA) where: Base-Base interactions energy: -43.986 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.400 local terms energy: -59.025037 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -11.538 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -108.101312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.101312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.101312 (E_RNA) where: Base-Base interactions energy: -53.459 where: short stacking energy: -52.818 Base-Backbone interact. energy: -0.113 local terms energy: -54.528695 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -12.241 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: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -99.748556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.748556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.748556 (E_RNA) where: Base-Base interactions energy: -44.705 where: short stacking energy: -44.705 Base-Backbone interact. energy: -0.024 local terms energy: -55.019746 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -85.304862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.304862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.304862 (E_RNA) where: Base-Base interactions energy: -30.280 where: short stacking energy: -26.635 Base-Backbone interact. energy: -0.283 local terms energy: -54.741903 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -9.667 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -80.740581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.740581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.740581 (E_RNA) where: Base-Base interactions energy: -26.113 where: short stacking energy: -25.298 Base-Backbone interact. energy: -0.484 local terms energy: -54.143739 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -85.046347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.046347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.046347 (E_RNA) where: Base-Base interactions energy: -30.709 where: short stacking energy: -30.246 Base-Backbone interact. energy: -0.065 local terms energy: -54.272440 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -5.103 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: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -77.885492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.885492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.885492 (E_RNA) where: Base-Base interactions energy: -30.125 where: short stacking energy: -29.680 Base-Backbone interact. energy: -0.221 local terms energy: -47.538736 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -68.085964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.085964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.085964 (E_RNA) where: Base-Base interactions energy: -25.227 where: short stacking energy: -23.822 Base-Backbone interact. energy: -0.151 local terms energy: -42.708119 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: 0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -124.951864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.951864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.951864 (E_RNA) where: Base-Base interactions energy: -59.512 where: short stacking energy: -59.512 Base-Backbone interact. energy: -0.099 local terms energy: -65.340946 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -126.978538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.978538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.978538 (E_RNA) where: Base-Base interactions energy: -57.370 where: short stacking energy: -57.224 Base-Backbone interact. energy: -0.013 local terms energy: -69.595231 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -108.193672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.193672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.193672 (E_RNA) where: Base-Base interactions energy: -48.072 where: short stacking energy: -48.072 Base-Backbone interact. energy: -0.004 local terms energy: -60.116872 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -8.392 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: 266 Temperature: 1.050000 Total energy: -120.364524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.364524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.364524 (E_RNA) where: Base-Base interactions energy: -55.201 where: short stacking energy: -52.233 Base-Backbone interact. energy: -0.530 local terms energy: -64.632795 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -113.270611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.270611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.270611 (E_RNA) where: Base-Base interactions energy: -52.777 where: short stacking energy: -52.777 Base-Backbone interact. energy: -0.060 local terms energy: -60.433761 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -87.130661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.130661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.130661 (E_RNA) where: Base-Base interactions energy: -31.193 where: short stacking energy: -31.193 Base-Backbone interact. energy: -0.092 local terms energy: -55.845466 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -101.524239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.524239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.524239 (E_RNA) where: Base-Base interactions energy: -44.709 where: short stacking energy: -43.292 Base-Backbone interact. energy: -1.003 local terms energy: -55.812370 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -8.213 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -79.275446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.275446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.275446 (E_RNA) where: Base-Base interactions energy: -31.530 where: short stacking energy: -32.356 Base-Backbone interact. energy: -2.334 local terms energy: -45.412040 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -11.266 flat angles C4'-P-C4' energy: -9.171 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -4.399 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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -81.552789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.552789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.552789 (E_RNA) where: Base-Base interactions energy: -33.882 where: short stacking energy: -29.367 Base-Backbone interact. energy: -0.493 local terms energy: -47.177707 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -7.667 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: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -73.356930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.356930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.356930 (E_RNA) where: Base-Base interactions energy: -24.618 where: short stacking energy: -24.618 Base-Backbone interact. energy: -0.129 local terms energy: -48.609541 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -9.636 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -137.187523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.187523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.187523 (E_RNA) where: Base-Base interactions energy: -64.477 where: short stacking energy: -64.477 Base-Backbone interact. energy: -0.000 local terms energy: -72.710114 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -113.659304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.659304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.659304 (E_RNA) where: Base-Base interactions energy: -54.301 where: short stacking energy: -51.918 Base-Backbone interact. energy: -0.003 local terms energy: -59.355958 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -8.800 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: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -107.669856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.669856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.669856 (E_RNA) where: Base-Base interactions energy: -47.123 where: short stacking energy: -47.123 Base-Backbone interact. energy: -0.018 local terms energy: -60.529280 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -11.590 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -8.697 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: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -110.053404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.053404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.053404 (E_RNA) where: Base-Base interactions energy: -45.164 where: short stacking energy: -42.624 Base-Backbone interact. energy: -0.020 local terms energy: -64.869830 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -12.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -88.365454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.365454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.365454 (E_RNA) where: Base-Base interactions energy: -40.829 where: short stacking energy: -40.829 Base-Backbone interact. energy: -0.183 local terms energy: -47.353495 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -7.403 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: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -83.657162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.657162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.657162 (E_RNA) where: Base-Base interactions energy: -33.109 where: short stacking energy: -30.608 Base-Backbone interact. energy: 2.973 local terms energy: -53.521913 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -81.874734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.874734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.874734 (E_RNA) where: Base-Base interactions energy: -35.386 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.322 local terms energy: -46.166120 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -3.895 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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -86.149720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.149720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.149720 (E_RNA) where: Base-Base interactions energy: -36.121 where: short stacking energy: -33.467 Base-Backbone interact. energy: -0.078 local terms energy: -49.950947 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -10.235 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -73.194585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.194585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.194585 (E_RNA) where: Base-Base interactions energy: -28.383 where: short stacking energy: -22.664 Base-Backbone interact. energy: -0.169 local terms energy: -44.642277 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -8.483 flat angles C4'-P-C4' energy: -10.255 flat angles P-C4'-P energy: -2.939 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -75.299493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.299493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.299493 (E_RNA) where: Base-Base interactions energy: -27.748 where: short stacking energy: -26.296 Base-Backbone interact. energy: -0.001 local terms energy: -47.550161 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -129.206419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.206419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.206419 (E_RNA) where: Base-Base interactions energy: -61.978 where: short stacking energy: -60.856 Base-Backbone interact. energy: -0.001 local terms energy: -67.227605 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -109.460248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.460248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.460248 (E_RNA) where: Base-Base interactions energy: -49.855 where: short stacking energy: -49.855 Base-Backbone interact. energy: -0.123 local terms energy: -59.482455 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -100.473696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.473696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.473696 (E_RNA) where: Base-Base interactions energy: -48.804 where: short stacking energy: -48.804 Base-Backbone interact. energy: 0.469 local terms energy: -52.138967 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -10.237 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -7.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -98.630716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.630716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.630716 (E_RNA) where: Base-Base interactions energy: -39.284 where: short stacking energy: -39.284 Base-Backbone interact. energy: -0.147 local terms energy: -59.200485 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -9.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -97.701299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.701299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.701299 (E_RNA) where: Base-Base interactions energy: -45.072 where: short stacking energy: -45.072 Base-Backbone interact. energy: -0.333 local terms energy: -52.296133 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -7.901 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -95.125457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.125457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.125457 (E_RNA) where: Base-Base interactions energy: -43.594 where: short stacking energy: -43.594 Base-Backbone interact. energy: -0.028 local terms energy: -51.503186 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -7.814 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: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -91.342348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.342348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.342348 (E_RNA) where: Base-Base interactions energy: -45.032 where: short stacking energy: -39.360 Base-Backbone interact. energy: -1.325 local terms energy: -44.986024 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -4.053 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -9.703 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -71.761253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.761253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.761253 (E_RNA) where: Base-Base interactions energy: -25.880 where: short stacking energy: -25.421 Base-Backbone interact. energy: -0.193 local terms energy: -45.689000 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -86.175663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.175663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.175663 (E_RNA) where: Base-Base interactions energy: -36.152 where: short stacking energy: -35.400 Base-Backbone interact. energy: -0.082 local terms energy: -49.942403 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -9.828 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -71.535117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.535117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.535117 (E_RNA) where: Base-Base interactions energy: -26.835 where: short stacking energy: -24.222 Base-Backbone interact. energy: 0.823 local terms energy: -45.523298 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -7.923 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -4.000 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: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -126.360977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.360977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.360977 (E_RNA) where: Base-Base interactions energy: -60.138 where: short stacking energy: -60.138 Base-Backbone interact. energy: -0.001 local terms energy: -66.221484 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -114.969048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.969048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.969048 (E_RNA) where: Base-Base interactions energy: -50.451 where: short stacking energy: -47.084 Base-Backbone interact. energy: -0.022 local terms energy: -64.496270 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -13.045 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: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -120.161729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.161729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.161729 (E_RNA) where: Base-Base interactions energy: -57.084 where: short stacking energy: -56.122 Base-Backbone interact. energy: -0.004 local terms energy: -63.073907 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -89.530001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.530001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.530001 (E_RNA) where: Base-Base interactions energy: -37.762 where: short stacking energy: -37.536 Base-Backbone interact. energy: -0.131 local terms energy: -51.637481 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -95.161493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.161493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.161493 (E_RNA) where: Base-Base interactions energy: -36.664 where: short stacking energy: -35.641 Base-Backbone interact. energy: -0.071 local terms energy: -58.426045 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -98.343243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.343243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.343243 (E_RNA) where: Base-Base interactions energy: -43.335 where: short stacking energy: -43.335 Base-Backbone interact. energy: -0.090 local terms energy: -54.918811 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -80.617478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.617478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.617478 (E_RNA) where: Base-Base interactions energy: -32.992 where: short stacking energy: -31.530 Base-Backbone interact. energy: -0.009 local terms energy: -47.616882 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -9.605 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -4.072 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -83.194051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.194051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.194051 (E_RNA) where: Base-Base interactions energy: -29.436 where: short stacking energy: -28.987 Base-Backbone interact. energy: -0.159 local terms energy: -53.599327 where: bonds (distance) C4'-P energy: -10.934 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -90.127423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.127423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.127423 (E_RNA) where: Base-Base interactions energy: -35.483 where: short stacking energy: -34.247 Base-Backbone interact. energy: -0.015 local terms energy: -54.629119 where: bonds (distance) C4'-P energy: -10.080 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -9.901 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: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -65.573548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.573548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.573548 (E_RNA) where: Base-Base interactions energy: -24.388 where: short stacking energy: -17.843 Base-Backbone interact. energy: -1.587 local terms energy: -39.598291 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -3.085 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -121.171405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.171405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.171405 (E_RNA) where: Base-Base interactions energy: -52.705 where: short stacking energy: -46.643 Base-Backbone interact. energy: -1.684 local terms energy: -66.782604 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -122.782866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.782866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.782866 (E_RNA) where: Base-Base interactions energy: -56.710 where: short stacking energy: -56.710 Base-Backbone interact. energy: -0.000 local terms energy: -66.073166 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -11.400 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -99.330474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.330474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.330474 (E_RNA) where: Base-Base interactions energy: -41.451 where: short stacking energy: -41.451 Base-Backbone interact. energy: -0.142 local terms energy: -57.737330 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -6.744 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -102.800824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.800824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.800824 (E_RNA) where: Base-Base interactions energy: -42.284 where: short stacking energy: -41.261 Base-Backbone interact. energy: -0.710 local terms energy: -59.807055 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -89.469617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.469617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.469617 (E_RNA) where: Base-Base interactions energy: -35.559 where: short stacking energy: -34.606 Base-Backbone interact. energy: -0.340 local terms energy: -53.570644 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -91.636052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.636052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.636052 (E_RNA) where: Base-Base interactions energy: -40.100 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.090 local terms energy: -51.446152 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -95.269219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.269219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.269219 (E_RNA) where: Base-Base interactions energy: -38.346 where: short stacking energy: -38.346 Base-Backbone interact. energy: -0.106 local terms energy: -56.817351 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -11.037 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: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -85.474986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.474986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.474986 (E_RNA) where: Base-Base interactions energy: -41.359 where: short stacking energy: -41.359 Base-Backbone interact. energy: -0.004 local terms energy: -44.111777 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -1.612 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -71.305319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.305319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.305319 (E_RNA) where: Base-Base interactions energy: -22.147 where: short stacking energy: -22.147 Base-Backbone interact. energy: 1.428 local terms energy: -50.586162 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -66.900528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.900528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.900528 (E_RNA) where: Base-Base interactions energy: -20.757 where: short stacking energy: -20.070 Base-Backbone interact. energy: -0.597 local terms energy: -45.546911 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -118.953198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.953198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.953198 (E_RNA) where: Base-Base interactions energy: -54.564 where: short stacking energy: -54.385 Base-Backbone interact. energy: -0.004 local terms energy: -64.385562 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -14.113 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -116.202741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.202741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.202741 (E_RNA) where: Base-Base interactions energy: -57.015 where: short stacking energy: -48.800 Base-Backbone interact. energy: -0.299 local terms energy: -58.889037 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -9.582 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: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -104.324115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.324115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.324115 (E_RNA) where: Base-Base interactions energy: -47.795 where: short stacking energy: -47.593 Base-Backbone interact. energy: -0.007 local terms energy: -56.522270 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -9.097 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -10.469 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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -124.713573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.713573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.713573 (E_RNA) where: Base-Base interactions energy: -60.635 where: short stacking energy: -60.635 Base-Backbone interact. energy: -0.005 local terms energy: -64.073517 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -99.765559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.765559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.765559 (E_RNA) where: Base-Base interactions energy: -43.460 where: short stacking energy: -43.460 Base-Backbone interact. energy: -0.017 local terms energy: -56.288610 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -79.179644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.179644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.179644 (E_RNA) where: Base-Base interactions energy: -32.454 where: short stacking energy: -30.813 Base-Backbone interact. energy: -0.260 local terms energy: -46.465387 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -83.142205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.142205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.142205 (E_RNA) where: Base-Base interactions energy: -29.488 where: short stacking energy: -29.488 Base-Backbone interact. energy: 0.606 local terms energy: -54.260728 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -79.839936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.839936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.839936 (E_RNA) where: Base-Base interactions energy: -34.756 where: short stacking energy: -34.756 Base-Backbone interact. energy: 3.264 local terms energy: -48.348178 where: bonds (distance) C4'-P energy: -11.037 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -70.156791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.156791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.156791 (E_RNA) where: Base-Base interactions energy: -29.733 where: short stacking energy: -21.686 Base-Backbone interact. energy: -0.360 local terms energy: -40.063648 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: 3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -79.244251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.244251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.244251 (E_RNA) where: Base-Base interactions energy: -30.412 where: short stacking energy: -29.950 Base-Backbone interact. energy: -0.069 local terms energy: -48.763814 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -137.083809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.083809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.083809 (E_RNA) where: Base-Base interactions energy: -61.742 where: short stacking energy: -59.453 Base-Backbone interact. energy: -0.818 local terms energy: -74.523257 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -131.229052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.229052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.229052 (E_RNA) where: Base-Base interactions energy: -65.200 where: short stacking energy: -63.723 Base-Backbone interact. energy: -0.145 local terms energy: -65.883559 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -18.922 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: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -106.736616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.736616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.736616 (E_RNA) where: Base-Base interactions energy: -43.180 where: short stacking energy: -42.503 Base-Backbone interact. energy: -0.103 local terms energy: -63.453177 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -99.017126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.017126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.017126 (E_RNA) where: Base-Base interactions energy: -44.575 where: short stacking energy: -41.551 Base-Backbone interact. energy: -0.415 local terms energy: -54.026932 where: bonds (distance) C4'-P energy: -8.515 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -104.975150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.975150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.975150 (E_RNA) where: Base-Base interactions energy: -41.086 where: short stacking energy: -40.943 Base-Backbone interact. energy: -0.511 local terms energy: -63.377446 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -80.958414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.958414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.958414 (E_RNA) where: Base-Base interactions energy: -35.306 where: short stacking energy: -25.654 Base-Backbone interact. energy: 0.243 local terms energy: -45.895135 where: bonds (distance) C4'-P energy: -7.350 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -87.922646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.922646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.922646 (E_RNA) where: Base-Base interactions energy: -42.320 where: short stacking energy: -34.748 Base-Backbone interact. energy: -0.086 local terms energy: -45.516574 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -8.315 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -71.802902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.802902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.802902 (E_RNA) where: Base-Base interactions energy: -32.215 where: short stacking energy: -30.994 Base-Backbone interact. energy: -0.194 local terms energy: -39.394348 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -7.721 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -3.473 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: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -85.801920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.801920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.801920 (E_RNA) where: Base-Base interactions energy: -35.699 where: short stacking energy: -35.699 Base-Backbone interact. energy: -0.040 local terms energy: -50.062091 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -3.214 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -68.102764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.102764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.102764 (E_RNA) where: Base-Base interactions energy: -26.486 where: short stacking energy: -23.794 Base-Backbone interact. energy: -0.136 local terms energy: -41.480925 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: -3.640 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -110.725233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.725233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.725233 (E_RNA) where: Base-Base interactions energy: -48.762 where: short stacking energy: -45.632 Base-Backbone interact. energy: -0.117 local terms energy: -61.846157 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -122.156491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.156491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.156491 (E_RNA) where: Base-Base interactions energy: -53.663 where: short stacking energy: -53.503 Base-Backbone interact. energy: 0.115 local terms energy: -68.608074 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -105.996082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.996082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.996082 (E_RNA) where: Base-Base interactions energy: -48.011 where: short stacking energy: -48.011 Base-Backbone interact. energy: -0.021 local terms energy: -57.963415 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -10.392 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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -95.374305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.374305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.374305 (E_RNA) where: Base-Base interactions energy: -39.349 where: short stacking energy: -39.259 Base-Backbone interact. energy: -0.116 local terms energy: -55.909490 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -4.037 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: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -105.957013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.957013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.957013 (E_RNA) where: Base-Base interactions energy: -48.859 where: short stacking energy: -47.177 Base-Backbone interact. energy: -0.304 local terms energy: -56.793746 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -80.407987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.407987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.407987 (E_RNA) where: Base-Base interactions energy: -32.012 where: short stacking energy: -30.751 Base-Backbone interact. energy: -0.063 local terms energy: -48.333857 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -73.960468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.960468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.960468 (E_RNA) where: Base-Base interactions energy: -23.333 where: short stacking energy: -24.634 Base-Backbone interact. energy: -1.077 local terms energy: -49.551041 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: 0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -82.313203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.313203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.313203 (E_RNA) where: Base-Base interactions energy: -29.984 where: short stacking energy: -29.984 Base-Backbone interact. energy: -0.466 local terms energy: -51.863141 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -3.511 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: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -76.055993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.055993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.055993 (E_RNA) where: Base-Base interactions energy: -25.153 where: short stacking energy: -19.779 Base-Backbone interact. energy: -0.076 local terms energy: -50.827207 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -10.616 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -73.725342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.725342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.725342 (E_RNA) where: Base-Base interactions energy: -31.030 where: short stacking energy: -29.261 Base-Backbone interact. energy: -0.254 local terms energy: -42.441872 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -8.098 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -128.589542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.589542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.589542 (E_RNA) where: Base-Base interactions energy: -56.507 where: short stacking energy: -56.507 Base-Backbone interact. energy: -0.000 local terms energy: -72.082291 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -117.132785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.132785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.132785 (E_RNA) where: Base-Base interactions energy: -55.821 where: short stacking energy: -55.423 Base-Backbone interact. energy: -0.117 local terms energy: -61.194866 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -11.693 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: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -116.823633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.823633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.823633 (E_RNA) where: Base-Base interactions energy: -52.512 where: short stacking energy: -52.512 Base-Backbone interact. energy: -0.075 local terms energy: -64.236255 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -10.465 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: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -97.304257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.304257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.304257 (E_RNA) where: Base-Base interactions energy: -39.416 where: short stacking energy: -39.416 Base-Backbone interact. energy: -0.187 local terms energy: -57.701138 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -97.261576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.261576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.261576 (E_RNA) where: Base-Base interactions energy: -39.305 where: short stacking energy: -38.656 Base-Backbone interact. energy: -1.225 local terms energy: -56.731330 where: bonds (distance) C4'-P energy: -9.179 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -96.757624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.757624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.757624 (E_RNA) where: Base-Base interactions energy: -45.452 where: short stacking energy: -44.033 Base-Backbone interact. energy: -0.010 local terms energy: -51.295663 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -6.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -93.552116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.552116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.552116 (E_RNA) where: Base-Base interactions energy: -39.074 where: short stacking energy: -36.678 Base-Backbone interact. energy: -0.043 local terms energy: -54.435057 where: bonds (distance) C4'-P energy: -9.079 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -77.279699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.279699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.279699 (E_RNA) where: Base-Base interactions energy: -29.587 where: short stacking energy: -29.587 Base-Backbone interact. energy: -0.288 local terms energy: -47.404347 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -79.385576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.385576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.385576 (E_RNA) where: Base-Base interactions energy: -25.942 where: short stacking energy: -24.555 Base-Backbone interact. energy: -0.029 local terms energy: -53.414225 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -70.866403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.866403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.866403 (E_RNA) where: Base-Base interactions energy: -21.941 where: short stacking energy: -18.989 Base-Backbone interact. energy: -0.079 local terms energy: -48.846526 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -4.268 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: 275 Temperature: 0.900000 Total energy: -130.418682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.418682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.418682 (E_RNA) where: Base-Base interactions energy: -66.402 where: short stacking energy: -64.443 Base-Backbone interact. energy: -0.001 local terms energy: -64.016290 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -111.214564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.214564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.214564 (E_RNA) where: Base-Base interactions energy: -50.855 where: short stacking energy: -50.855 Base-Backbone interact. energy: -0.001 local terms energy: -60.359015 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -98.539357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.539357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.539357 (E_RNA) where: Base-Base interactions energy: -43.654 where: short stacking energy: -43.654 Base-Backbone interact. energy: -0.109 local terms energy: -54.775978 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -105.834774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.834774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.834774 (E_RNA) where: Base-Base interactions energy: -50.118 where: short stacking energy: -45.337 Base-Backbone interact. energy: -0.053 local terms energy: -55.663414 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -10.530 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: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -83.746872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.746872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.746872 (E_RNA) where: Base-Base interactions energy: -31.640 where: short stacking energy: -31.498 Base-Backbone interact. energy: 0.596 local terms energy: -52.702511 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -9.836 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: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -90.531265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.531265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.531265 (E_RNA) where: Base-Base interactions energy: -38.224 where: short stacking energy: -38.224 Base-Backbone interact. energy: -0.084 local terms energy: -52.223008 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -4.709 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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -82.082759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.082759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.082759 (E_RNA) where: Base-Base interactions energy: -31.110 where: short stacking energy: -30.007 Base-Backbone interact. energy: -0.036 local terms energy: -50.936919 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -77.054655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.054655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.054655 (E_RNA) where: Base-Base interactions energy: -27.640 where: short stacking energy: -24.976 Base-Backbone interact. energy: -0.064 local terms energy: -49.351105 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -76.818682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.818682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.818682 (E_RNA) where: Base-Base interactions energy: -32.489 where: short stacking energy: -32.489 Base-Backbone interact. energy: -0.070 local terms energy: -44.259753 where: bonds (distance) C4'-P energy: -8.609 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -9.672 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -4.541 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: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -73.542422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.542422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.542422 (E_RNA) where: Base-Base interactions energy: -28.262 where: short stacking energy: -28.262 Base-Backbone interact. energy: -0.022 local terms energy: -45.258626 where: bonds (distance) C4'-P energy: -4.231 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -117.247540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.247540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.247540 (E_RNA) where: Base-Base interactions energy: -54.002 where: short stacking energy: -54.002 Base-Backbone interact. energy: -0.107 local terms energy: -63.138805 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -130.029578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.029578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.029578 (E_RNA) where: Base-Base interactions energy: -64.252 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.014 local terms energy: -65.763963 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -102.847375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.847375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.847375 (E_RNA) where: Base-Base interactions energy: -43.825 where: short stacking energy: -42.777 Base-Backbone interact. energy: -0.010 local terms energy: -59.013102 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -7.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -87.328913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.328913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.328913 (E_RNA) where: Base-Base interactions energy: -32.784 where: short stacking energy: -30.100 Base-Backbone interact. energy: -0.126 local terms energy: -54.418799 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -90.967225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.967225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.967225 (E_RNA) where: Base-Base interactions energy: -41.402 where: short stacking energy: -37.675 Base-Backbone interact. energy: -0.001 local terms energy: -49.563857 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -9.838 flat angles P-C4'-P energy: -6.052 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: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -80.146885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.146885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.146885 (E_RNA) where: Base-Base interactions energy: -33.492 where: short stacking energy: -33.492 Base-Backbone interact. energy: -0.169 local terms energy: -46.486410 where: bonds (distance) C4'-P energy: -8.494 bonds (distance) P-C4' energy: -8.722 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -3.683 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -81.175708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.175708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.175708 (E_RNA) where: Base-Base interactions energy: -29.818 where: short stacking energy: -26.297 Base-Backbone interact. energy: -0.020 local terms energy: -51.337588 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -74.649727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.649727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.649727 (E_RNA) where: Base-Base interactions energy: -25.118 where: short stacking energy: -25.064 Base-Backbone interact. energy: -0.140 local terms energy: -49.391386 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -9.838 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -2.292 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: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -77.175798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.175798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.175798 (E_RNA) where: Base-Base interactions energy: -32.857 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.570 local terms energy: -43.749573 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -66.009764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.009764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.009764 (E_RNA) where: Base-Base interactions energy: -23.475 where: short stacking energy: -23.475 Base-Backbone interact. energy: 0.352 local terms energy: -42.887468 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -1.882 tors. eta vs tors. theta energy: 0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -122.736626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.736626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.736626 (E_RNA) where: Base-Base interactions energy: -57.305 where: short stacking energy: -57.305 Base-Backbone interact. energy: -0.000 local terms energy: -65.430850 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -113.803339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.803339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.803339 (E_RNA) where: Base-Base interactions energy: -53.863 where: short stacking energy: -53.863 Base-Backbone interact. energy: -0.092 local terms energy: -59.848193 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -114.765226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.765226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.765226 (E_RNA) where: Base-Base interactions energy: -55.960 where: short stacking energy: -55.960 Base-Backbone interact. energy: -0.123 local terms energy: -58.681433 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -88.279692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.279692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.279692 (E_RNA) where: Base-Base interactions energy: -38.834 where: short stacking energy: -38.834 Base-Backbone interact. energy: -0.138 local terms energy: -49.307565 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -2.307 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -90.261197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.261197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.261197 (E_RNA) where: Base-Base interactions energy: -37.472 where: short stacking energy: -37.333 Base-Backbone interact. energy: -1.608 local terms energy: -51.180406 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -6.937 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -94.933060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.933060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.933060 (E_RNA) where: Base-Base interactions energy: -36.050 where: short stacking energy: -36.050 Base-Backbone interact. energy: -0.057 local terms energy: -58.826497 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -87.686636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.686636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.686636 (E_RNA) where: Base-Base interactions energy: -39.410 where: short stacking energy: -35.192 Base-Backbone interact. energy: -0.086 local terms energy: -48.190224 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -11.066 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -3.961 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -79.203377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.203377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.203377 (E_RNA) where: Base-Base interactions energy: -33.862 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.042 local terms energy: -45.299087 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -6.308 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -75.229321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.229321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.229321 (E_RNA) where: Base-Base interactions energy: -29.022 where: short stacking energy: -29.022 Base-Backbone interact. energy: 0.632 local terms energy: -46.839457 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -7.512 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -71.641706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.641706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.641706 (E_RNA) where: Base-Base interactions energy: -32.368 where: short stacking energy: -32.092 Base-Backbone interact. energy: -0.069 local terms energy: -39.205640 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -9.162 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -137.717116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.717116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.717116 (E_RNA) where: Base-Base interactions energy: -69.165 where: short stacking energy: -69.165 Base-Backbone interact. energy: -0.000 local terms energy: -68.552518 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -18.540 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: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -125.807339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.807339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.807339 (E_RNA) where: Base-Base interactions energy: -61.321 where: short stacking energy: -61.321 Base-Backbone interact. energy: 0.204 local terms energy: -64.691076 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -15.350 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: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -114.543862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.543862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.543862 (E_RNA) where: Base-Base interactions energy: -50.821 where: short stacking energy: -48.973 Base-Backbone interact. energy: -0.003 local terms energy: -63.720063 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -105.574748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.574748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.574748 (E_RNA) where: Base-Base interactions energy: -43.328 where: short stacking energy: -43.328 Base-Backbone interact. energy: -0.013 local terms energy: -62.234222 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -104.758013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.758013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.758013 (E_RNA) where: Base-Base interactions energy: -51.524 where: short stacking energy: -48.161 Base-Backbone interact. energy: -0.083 local terms energy: -53.150793 where: bonds (distance) C4'-P energy: -6.136 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -92.710493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.710493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.710493 (E_RNA) where: Base-Base interactions energy: -41.299 where: short stacking energy: -41.299 Base-Backbone interact. energy: -0.012 local terms energy: -51.398888 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: -1.712 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -91.975260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.975260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.975260 (E_RNA) where: Base-Base interactions energy: -38.293 where: short stacking energy: -38.293 Base-Backbone interact. energy: -0.177 local terms energy: -53.505701 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -10.738 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -87.788836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.788836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.788836 (E_RNA) where: Base-Base interactions energy: -37.853 where: short stacking energy: -37.853 Base-Backbone interact. energy: -0.127 local terms energy: -49.808440 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -8.753 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -78.202144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.202144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.202144 (E_RNA) where: Base-Base interactions energy: -31.507 where: short stacking energy: -31.507 Base-Backbone interact. energy: -0.480 local terms energy: -46.215331 where: bonds (distance) C4'-P energy: -9.195 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -73.057615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.057615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.057615 (E_RNA) where: Base-Base interactions energy: -26.243 where: short stacking energy: -25.717 Base-Backbone interact. energy: 0.741 local terms energy: -47.554931 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -143.432061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.432061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.432061 (E_RNA) where: Base-Base interactions energy: -73.559 where: short stacking energy: -73.559 Base-Backbone interact. energy: -0.076 local terms energy: -69.796705 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -20.196 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -114.709462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.709462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.709462 (E_RNA) where: Base-Base interactions energy: -52.471 where: short stacking energy: -50.058 Base-Backbone interact. energy: -0.001 local terms energy: -62.237723 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -107.356269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.356269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.356269 (E_RNA) where: Base-Base interactions energy: -49.578 where: short stacking energy: -49.578 Base-Backbone interact. energy: -0.170 local terms energy: -57.608749 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -9.985 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -10.562 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: 279 Temperature: 1.050000 Total energy: -103.765941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.765941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.765941 (E_RNA) where: Base-Base interactions energy: -44.413 where: short stacking energy: -44.413 Base-Backbone interact. energy: -0.099 local terms energy: -59.254516 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -106.998070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.998070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.998070 (E_RNA) where: Base-Base interactions energy: -47.473 where: short stacking energy: -47.473 Base-Backbone interact. energy: -0.020 local terms energy: -59.504957 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -10.518 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -105.141522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.141522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.141522 (E_RNA) where: Base-Base interactions energy: -50.692 where: short stacking energy: -49.629 Base-Backbone interact. energy: -0.002 local terms energy: -54.447244 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -112.075787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.075787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.075787 (E_RNA) where: Base-Base interactions energy: -54.935 where: short stacking energy: -48.317 Base-Backbone interact. energy: -1.069 local terms energy: -56.071321 where: bonds (distance) C4'-P energy: -8.786 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -84.546564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.546564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.546564 (E_RNA) where: Base-Base interactions energy: -33.862 where: short stacking energy: -33.862 Base-Backbone interact. energy: 0.219 local terms energy: -50.903488 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -3.733 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -68.476434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.476434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.476434 (E_RNA) where: Base-Base interactions energy: -23.793 where: short stacking energy: -24.693 Base-Backbone interact. energy: -0.162 local terms energy: -44.521067 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -10.227 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -3.098 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: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -76.104813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.104813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.104813 (E_RNA) where: Base-Base interactions energy: -22.294 where: short stacking energy: -21.365 Base-Backbone interact. energy: -0.276 local terms energy: -53.534796 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -11.381 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -1.808 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: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -127.841039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.841039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.841039 (E_RNA) where: Base-Base interactions energy: -63.790 where: short stacking energy: -61.041 Base-Backbone interact. energy: -0.283 local terms energy: -63.767915 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -125.500601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.500601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.500601 (E_RNA) where: Base-Base interactions energy: -56.513 where: short stacking energy: -56.513 Base-Backbone interact. energy: -0.079 local terms energy: -68.907963 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -117.091645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.091645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.091645 (E_RNA) where: Base-Base interactions energy: -54.879 where: short stacking energy: -54.879 Base-Backbone interact. energy: -0.821 local terms energy: -61.391348 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -12.826 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: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -95.471038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.471038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.471038 (E_RNA) where: Base-Base interactions energy: -38.644 where: short stacking energy: -36.126 Base-Backbone interact. energy: -0.141 local terms energy: -56.685845 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -91.421327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.421327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.421327 (E_RNA) where: Base-Base interactions energy: -35.906 where: short stacking energy: -34.451 Base-Backbone interact. energy: -0.715 local terms energy: -54.800446 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -6.022 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -86.529436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.529436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.529436 (E_RNA) where: Base-Base interactions energy: -33.766 where: short stacking energy: -33.766 Base-Backbone interact. energy: -0.524 local terms energy: -52.239586 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -8.014 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: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -81.743541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.743541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.743541 (E_RNA) where: Base-Base interactions energy: -27.550 where: short stacking energy: -27.230 Base-Backbone interact. energy: -1.148 local terms energy: -53.045958 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -80.839823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.839823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.839823 (E_RNA) where: Base-Base interactions energy: -28.326 where: short stacking energy: -26.624 Base-Backbone interact. energy: -0.118 local terms energy: -52.395122 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -9.641 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -7.590 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: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -78.377193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.377193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.377193 (E_RNA) where: Base-Base interactions energy: -31.627 where: short stacking energy: -31.406 Base-Backbone interact. energy: -0.054 local terms energy: -46.696841 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -6.926 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -72.897349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.897349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.897349 (E_RNA) where: Base-Base interactions energy: -29.460 where: short stacking energy: -25.642 Base-Backbone interact. energy: -0.228 local terms energy: -43.209789 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -4.167 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -143.132443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.132443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.132443 (E_RNA) where: Base-Base interactions energy: -68.995 where: short stacking energy: -68.995 Base-Backbone interact. energy: -0.000 local terms energy: -74.136785 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -117.481248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.481248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.481248 (E_RNA) where: Base-Base interactions energy: -56.513 where: short stacking energy: -55.739 Base-Backbone interact. energy: -0.001 local terms energy: -60.967396 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -10.738 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: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -98.248759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.248759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.248759 (E_RNA) where: Base-Base interactions energy: -46.190 where: short stacking energy: -46.190 Base-Backbone interact. energy: -0.311 local terms energy: -51.747693 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -9.438 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -90.744416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.744416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.744416 (E_RNA) where: Base-Base interactions energy: -37.759 where: short stacking energy: -37.759 Base-Backbone interact. energy: -0.101 local terms energy: -52.884447 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -89.432634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.432634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.432634 (E_RNA) where: Base-Base interactions energy: -30.945 where: short stacking energy: -28.411 Base-Backbone interact. energy: -0.852 local terms energy: -57.636127 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -83.349370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.349370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.349370 (E_RNA) where: Base-Base interactions energy: -33.403 where: short stacking energy: -28.274 Base-Backbone interact. energy: -0.494 local terms energy: -49.452386 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -80.468745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.468745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.468745 (E_RNA) where: Base-Base interactions energy: -36.811 where: short stacking energy: -35.547 Base-Backbone interact. energy: -0.197 local terms energy: -43.461324 where: bonds (distance) C4'-P energy: -1.031 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -80.441018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.441018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.441018 (E_RNA) where: Base-Base interactions energy: -28.248 where: short stacking energy: -28.248 Base-Backbone interact. energy: -0.429 local terms energy: -51.764154 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -4.633 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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -83.372494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.372494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.372494 (E_RNA) where: Base-Base interactions energy: -28.126 where: short stacking energy: -26.896 Base-Backbone interact. energy: -0.207 local terms energy: -55.038628 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -78.603493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.603493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.603493 (E_RNA) where: Base-Base interactions energy: -27.436 where: short stacking energy: -25.970 Base-Backbone interact. energy: -0.132 local terms energy: -51.034988 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -122.594794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.594794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.594794 (E_RNA) where: Base-Base interactions energy: -59.130 where: short stacking energy: -59.130 Base-Backbone interact. energy: -0.001 local terms energy: -63.463832 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -15.182 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: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -118.393674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.393674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.393674 (E_RNA) where: Base-Base interactions energy: -53.478 where: short stacking energy: -53.478 Base-Backbone interact. energy: -0.002 local terms energy: -64.913515 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -132.429414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.429414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.429414 (E_RNA) where: Base-Base interactions energy: -65.037 where: short stacking energy: -63.862 Base-Backbone interact. energy: -0.000 local terms energy: -67.392346 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -98.505543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.505543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.505543 (E_RNA) where: Base-Base interactions energy: -48.159 where: short stacking energy: -47.134 Base-Backbone interact. energy: 0.258 local terms energy: -50.604627 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -96.407479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.407479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.407479 (E_RNA) where: Base-Base interactions energy: -43.255 where: short stacking energy: -43.255 Base-Backbone interact. energy: 0.037 local terms energy: -53.189642 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -10.179 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: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -95.851306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.851306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.851306 (E_RNA) where: Base-Base interactions energy: -42.576 where: short stacking energy: -42.576 Base-Backbone interact. energy: -0.411 local terms energy: -52.864077 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -10.575 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -87.128450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.128450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.128450 (E_RNA) where: Base-Base interactions energy: -38.406 where: short stacking energy: -33.977 Base-Backbone interact. energy: -0.116 local terms energy: -48.606914 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -8.590 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -6.008 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: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -87.070883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.070883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.070883 (E_RNA) where: Base-Base interactions energy: -33.468 where: short stacking energy: -33.468 Base-Backbone interact. energy: -0.059 local terms energy: -53.544255 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -72.559770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.559770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.559770 (E_RNA) where: Base-Base interactions energy: -28.946 where: short stacking energy: -28.156 Base-Backbone interact. energy: -0.120 local terms energy: -43.493828 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -4.259 tors. eta vs tors. theta energy: -1.752 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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -73.259640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.259640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.259640 (E_RNA) where: Base-Base interactions energy: -31.247 where: short stacking energy: -27.860 Base-Backbone interact. energy: 4.724 local terms energy: -46.736228 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -9.278 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -127.582004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.582004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.582004 (E_RNA) where: Base-Base interactions energy: -66.645 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.009 local terms energy: -60.928044 where: bonds (distance) C4'-P energy: -8.984 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -109.497748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.497748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.497748 (E_RNA) where: Base-Base interactions energy: -49.508 where: short stacking energy: -48.555 Base-Backbone interact. energy: -0.018 local terms energy: -59.971789 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -104.777038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.777038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.777038 (E_RNA) where: Base-Base interactions energy: -48.640 where: short stacking energy: -48.640 Base-Backbone interact. energy: -0.326 local terms energy: -55.810968 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -9.744 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -9.528 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: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -108.254532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.254532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.254532 (E_RNA) where: Base-Base interactions energy: -51.915 where: short stacking energy: -51.915 Base-Backbone interact. energy: -0.045 local terms energy: -56.294101 where: bonds (distance) C4'-P energy: -10.388 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -11.508 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: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -94.512258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.512258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.512258 (E_RNA) where: Base-Base interactions energy: -42.767 where: short stacking energy: -39.536 Base-Backbone interact. energy: -0.153 local terms energy: -51.592535 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -3.118 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: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -93.004594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.004594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.004594 (E_RNA) where: Base-Base interactions energy: -34.588 where: short stacking energy: -34.588 Base-Backbone interact. energy: -0.788 local terms energy: -57.628857 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -10.404 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: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -90.070261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.070261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.070261 (E_RNA) where: Base-Base interactions energy: -34.650 where: short stacking energy: -34.650 Base-Backbone interact. energy: -0.043 local terms energy: -55.377521 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -73.355584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.355584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.355584 (E_RNA) where: Base-Base interactions energy: -31.816 where: short stacking energy: -27.768 Base-Backbone interact. energy: -0.123 local terms energy: -41.415685 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: 4.494 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -90.147327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.147327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.147327 (E_RNA) where: Base-Base interactions energy: -37.339 where: short stacking energy: -37.339 Base-Backbone interact. energy: -0.049 local terms energy: -52.758935 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -62.637514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.637514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.637514 (E_RNA) where: Base-Base interactions energy: -24.049 where: short stacking energy: -21.286 Base-Backbone interact. energy: 1.350 local terms energy: -39.938568 where: bonds (distance) C4'-P energy: -8.631 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -119.847707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.847707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.847707 (E_RNA) where: Base-Base interactions energy: -55.383 where: short stacking energy: -55.383 Base-Backbone interact. energy: 0.120 local terms energy: -64.584404 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -10.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -110.528292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.528292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.528292 (E_RNA) where: Base-Base interactions energy: -52.554 where: short stacking energy: -52.554 Base-Backbone interact. energy: -0.055 local terms energy: -57.919604 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -108.438740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.438740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.438740 (E_RNA) where: Base-Base interactions energy: -47.066 where: short stacking energy: -44.920 Base-Backbone interact. energy: -0.105 local terms energy: -61.268232 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -12.352 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: 284 Temperature: 1.050000 Total energy: -117.645618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.645618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.645618 (E_RNA) where: Base-Base interactions energy: -50.593 where: short stacking energy: -50.094 Base-Backbone interact. energy: -0.000 local terms energy: -67.052865 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -92.919785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.919785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.919785 (E_RNA) where: Base-Base interactions energy: -33.572 where: short stacking energy: -35.315 Base-Backbone interact. energy: -0.162 local terms energy: -59.185220 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -4.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -97.255812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.255812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.255812 (E_RNA) where: Base-Base interactions energy: -45.014 where: short stacking energy: -45.014 Base-Backbone interact. energy: -0.043 local terms energy: -52.198478 where: bonds (distance) C4'-P energy: -9.141 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -76.373722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.373722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.373722 (E_RNA) where: Base-Base interactions energy: -32.191 where: short stacking energy: -28.743 Base-Backbone interact. energy: -0.164 local terms energy: -44.019396 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -8.530 flat angles P-C4'-P energy: -2.470 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -80.904017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.904017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.904017 (E_RNA) where: Base-Base interactions energy: -33.446 where: short stacking energy: -35.746 Base-Backbone interact. energy: -0.845 local terms energy: -46.613289 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -70.393338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.393338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.393338 (E_RNA) where: Base-Base interactions energy: -27.762 where: short stacking energy: -27.762 Base-Backbone interact. energy: -0.346 local terms energy: -42.285404 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -9.773 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -81.651107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.651107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.651107 (E_RNA) where: Base-Base interactions energy: -38.070 where: short stacking energy: -31.461 Base-Backbone interact. energy: 0.375 local terms energy: -43.955910 where: bonds (distance) C4'-P energy: -6.266 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -117.190331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.190331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.190331 (E_RNA) where: Base-Base interactions energy: -48.811 where: short stacking energy: -48.811 Base-Backbone interact. energy: -0.076 local terms energy: -68.303822 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -11.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -118.357816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.357816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.357816 (E_RNA) where: Base-Base interactions energy: -51.022 where: short stacking energy: -49.134 Base-Backbone interact. energy: -0.622 local terms energy: -66.714139 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -13.628 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: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -117.611656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.611656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.611656 (E_RNA) where: Base-Base interactions energy: -51.451 where: short stacking energy: -51.451 Base-Backbone interact. energy: -0.003 local terms energy: -66.157526 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -103.290240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.290240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.290240 (E_RNA) where: Base-Base interactions energy: -41.479 where: short stacking energy: -40.921 Base-Backbone interact. energy: -0.088 local terms energy: -61.722599 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -5.341 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: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -98.890095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.890095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.890095 (E_RNA) where: Base-Base interactions energy: -46.253 where: short stacking energy: -44.979 Base-Backbone interact. energy: -0.045 local terms energy: -52.592769 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -84.319023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.319023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.319023 (E_RNA) where: Base-Base interactions energy: -34.565 where: short stacking energy: -34.565 Base-Backbone interact. energy: -0.475 local terms energy: -49.279518 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -92.971019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.971019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.971019 (E_RNA) where: Base-Base interactions energy: -38.863 where: short stacking energy: -38.863 Base-Backbone interact. energy: -0.005 local terms energy: -54.102549 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -9.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -81.732868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.732868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.732868 (E_RNA) where: Base-Base interactions energy: -34.461 where: short stacking energy: -30.958 Base-Backbone interact. energy: -0.733 local terms energy: -46.539595 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -2.798 tors. eta vs tors. theta energy: -2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -82.554608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.554608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.554608 (E_RNA) where: Base-Base interactions energy: -36.809 where: short stacking energy: -36.399 Base-Backbone interact. energy: -0.111 local terms energy: -45.634253 where: bonds (distance) C4'-P energy: -8.595 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -1.549 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: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -64.438187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.438187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.438187 (E_RNA) where: Base-Base interactions energy: -19.451 where: short stacking energy: -19.451 Base-Backbone interact. energy: -0.188 local terms energy: -44.798333 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -6.912 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -120.592843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.592843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.592843 (E_RNA) where: Base-Base interactions energy: -56.156 where: short stacking energy: -51.227 Base-Backbone interact. energy: -0.004 local terms energy: -64.432950 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -11.491 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -116.005186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.005186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.005186 (E_RNA) where: Base-Base interactions energy: -53.059 where: short stacking energy: -53.059 Base-Backbone interact. energy: -0.046 local terms energy: -62.899703 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -109.728528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.728528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.728528 (E_RNA) where: Base-Base interactions energy: -50.401 where: short stacking energy: -48.875 Base-Backbone interact. energy: -0.217 local terms energy: -59.110401 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -107.041783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.041783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.041783 (E_RNA) where: Base-Base interactions energy: -41.753 where: short stacking energy: -41.753 Base-Backbone interact. energy: -0.038 local terms energy: -65.250526 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -91.915494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.915494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.915494 (E_RNA) where: Base-Base interactions energy: -39.851 where: short stacking energy: -37.415 Base-Backbone interact. energy: -0.017 local terms energy: -52.047642 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -9.581 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -88.187625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.187625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.187625 (E_RNA) where: Base-Base interactions energy: -32.535 where: short stacking energy: -30.537 Base-Backbone interact. energy: 0.310 local terms energy: -55.962400 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -87.788048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.788048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.788048 (E_RNA) where: Base-Base interactions energy: -39.009 where: short stacking energy: -37.189 Base-Backbone interact. energy: -0.079 local terms energy: -48.700300 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -87.786024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.786024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.786024 (E_RNA) where: Base-Base interactions energy: -34.229 where: short stacking energy: -32.793 Base-Backbone interact. energy: -0.180 local terms energy: -53.377189 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -2.207 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: 286 Temperature: 1.300000 Total energy: -100.289827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.289827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.289827 (E_RNA) where: Base-Base interactions energy: -44.519 where: short stacking energy: -44.519 Base-Backbone interact. energy: -0.003 local terms energy: -55.767062 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -72.568666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.568666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.568666 (E_RNA) where: Base-Base interactions energy: -30.851 where: short stacking energy: -30.741 Base-Backbone interact. energy: -0.024 local terms energy: -41.693412 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -9.030 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -2.641 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: 287 Temperature: 0.900000 Total energy: -128.342238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.342238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.342238 (E_RNA) where: Base-Base interactions energy: -59.660 where: short stacking energy: -59.660 Base-Backbone interact. energy: -0.001 local terms energy: -68.681416 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -15.658 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -113.377418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.377418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.377418 (E_RNA) where: Base-Base interactions energy: -47.309 where: short stacking energy: -47.004 Base-Backbone interact. energy: -0.023 local terms energy: -66.045455 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -12.404 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: 287 Temperature: 1.000000 Total energy: -104.473982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.473982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.473982 (E_RNA) where: Base-Base interactions energy: -47.676 where: short stacking energy: -47.676 Base-Backbone interact. energy: -0.099 local terms energy: -56.698769 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -9.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -113.528581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.528581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.528581 (E_RNA) where: Base-Base interactions energy: -52.627 where: short stacking energy: -50.877 Base-Backbone interact. energy: 0.148 local terms energy: -61.049582 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -12.854 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -93.293874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.293874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.293874 (E_RNA) where: Base-Base interactions energy: -37.351 where: short stacking energy: -37.351 Base-Backbone interact. energy: 0.031 local terms energy: -55.973933 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -96.699273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.699273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.699273 (E_RNA) where: Base-Base interactions energy: -37.778 where: short stacking energy: -35.678 Base-Backbone interact. energy: -0.156 local terms energy: -58.765795 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -9.089 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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -80.061237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.061237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.061237 (E_RNA) where: Base-Base interactions energy: -33.062 where: short stacking energy: -33.062 Base-Backbone interact. energy: -0.077 local terms energy: -46.922087 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -75.931856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.931856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.931856 (E_RNA) where: Base-Base interactions energy: -27.649 where: short stacking energy: -26.508 Base-Backbone interact. energy: -0.170 local terms energy: -48.112402 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -87.338283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.338283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.338283 (E_RNA) where: Base-Base interactions energy: -39.857 where: short stacking energy: -28.044 Base-Backbone interact. energy: -0.658 local terms energy: -46.823630 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -66.928858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.928858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.928858 (E_RNA) where: Base-Base interactions energy: -20.785 where: short stacking energy: -18.131 Base-Backbone interact. energy: -0.229 local terms energy: -45.914342 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -123.110411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.110411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.110411 (E_RNA) where: Base-Base interactions energy: -58.894 where: short stacking energy: -58.527 Base-Backbone interact. energy: -0.062 local terms energy: -64.153933 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -133.495417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.495417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.495417 (E_RNA) where: Base-Base interactions energy: -66.572 where: short stacking energy: -66.157 Base-Backbone interact. energy: -0.000 local terms energy: -66.923464 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -105.966217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.966217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.966217 (E_RNA) where: Base-Base interactions energy: -42.424 where: short stacking energy: -42.424 Base-Backbone interact. energy: -0.184 local terms energy: -63.358327 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -9.298 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -101.312666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.312666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.312666 (E_RNA) where: Base-Base interactions energy: -49.211 where: short stacking energy: -43.215 Base-Backbone interact. energy: -0.238 local terms energy: -51.864067 where: bonds (distance) C4'-P energy: -10.723 bonds (distance) P-C4' energy: -9.375 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -9.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -107.201677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.201677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.201677 (E_RNA) where: Base-Base interactions energy: -53.770 where: short stacking energy: -53.770 Base-Backbone interact. energy: -0.070 local terms energy: -53.362168 where: bonds (distance) C4'-P energy: -9.055 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -9.929 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: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -95.036064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.036064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.036064 (E_RNA) where: Base-Base interactions energy: -40.774 where: short stacking energy: -40.774 Base-Backbone interact. energy: -0.025 local terms energy: -54.236967 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -10.410 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -10.606 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: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -82.769116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.769116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.769116 (E_RNA) where: Base-Base interactions energy: -28.755 where: short stacking energy: -27.213 Base-Backbone interact. energy: 0.905 local terms energy: -54.918699 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -9.753 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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -77.348648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.348648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.348648 (E_RNA) where: Base-Base interactions energy: -30.616 where: short stacking energy: -30.616 Base-Backbone interact. energy: -0.123 local terms energy: -46.609669 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -8.351 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -82.404411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.404411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.404411 (E_RNA) where: Base-Base interactions energy: -32.018 where: short stacking energy: -28.123 Base-Backbone interact. energy: -1.424 local terms energy: -48.962642 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -7.324 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -72.223463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.223463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.223463 (E_RNA) where: Base-Base interactions energy: -23.041 where: short stacking energy: -22.947 Base-Backbone interact. energy: -0.107 local terms energy: -49.076300 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -112.454979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.454979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.454979 (E_RNA) where: Base-Base interactions energy: -50.503 where: short stacking energy: -50.503 Base-Backbone interact. energy: -0.076 local terms energy: -61.875988 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -129.772395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.772395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.772395 (E_RNA) where: Base-Base interactions energy: -61.654 where: short stacking energy: -61.654 Base-Backbone interact. energy: -0.000 local terms energy: -68.118414 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -16.208 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: 289 Temperature: 1.000000 Total energy: -113.763198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.763198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.763198 (E_RNA) where: Base-Base interactions energy: -47.322 where: short stacking energy: -47.322 Base-Backbone interact. energy: -0.005 local terms energy: -66.436630 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -105.673598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.673598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.673598 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -43.882 Base-Backbone interact. energy: -0.021 local terms energy: -59.778549 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -101.070966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.070966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.070966 (E_RNA) where: Base-Base interactions energy: -46.042 where: short stacking energy: -45.043 Base-Backbone interact. energy: -0.097 local terms energy: -54.931447 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -7.420 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: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -90.938378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.938378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.938378 (E_RNA) where: Base-Base interactions energy: -37.731 where: short stacking energy: -35.281 Base-Backbone interact. energy: -0.037 local terms energy: -53.171119 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -8.734 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -95.027968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.027968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.027968 (E_RNA) where: Base-Base interactions energy: -46.603 where: short stacking energy: -45.402 Base-Backbone interact. energy: -0.160 local terms energy: -48.265532 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -74.139840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.139840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.139840 (E_RNA) where: Base-Base interactions energy: -27.431 where: short stacking energy: -27.136 Base-Backbone interact. energy: -0.188 local terms energy: -46.521314 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -75.338670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.338670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.338670 (E_RNA) where: Base-Base interactions energy: -22.742 where: short stacking energy: -22.254 Base-Backbone interact. energy: -0.200 local terms energy: -52.397437 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -6.648 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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -70.190420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.190420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.190420 (E_RNA) where: Base-Base interactions energy: -27.162 where: short stacking energy: -27.162 Base-Backbone interact. energy: 0.108 local terms energy: -43.136552 where: bonds (distance) C4'-P energy: -6.943 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -134.236398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.236398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.236398 (E_RNA) where: Base-Base interactions energy: -65.856 where: short stacking energy: -65.856 Base-Backbone interact. energy: -0.009 local terms energy: -68.371422 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -122.902574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.902574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.902574 (E_RNA) where: Base-Base interactions energy: -55.777 where: short stacking energy: -55.561 Base-Backbone interact. energy: -0.258 local terms energy: -66.867477 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -13.300 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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -117.215647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.215647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.215647 (E_RNA) where: Base-Base interactions energy: -54.874 where: short stacking energy: -54.874 Base-Backbone interact. energy: -0.038 local terms energy: -62.303571 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -104.243667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.243667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.243667 (E_RNA) where: Base-Base interactions energy: -42.427 where: short stacking energy: -41.249 Base-Backbone interact. energy: -0.073 local terms energy: -61.743953 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -95.079458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.079458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.079458 (E_RNA) where: Base-Base interactions energy: -45.464 where: short stacking energy: -45.464 Base-Backbone interact. energy: -0.092 local terms energy: -49.523485 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -9.151 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -89.895950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.895950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.895950 (E_RNA) where: Base-Base interactions energy: -38.473 where: short stacking energy: -38.473 Base-Backbone interact. energy: -0.121 local terms energy: -51.302464 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -10.052 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -5.259 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: 290 Temperature: 1.200000 Total energy: -94.599022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.599022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.599022 (E_RNA) where: Base-Base interactions energy: -38.877 where: short stacking energy: -35.002 Base-Backbone interact. energy: -0.042 local terms energy: -55.680175 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -7.856 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: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -78.799623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.799623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.799623 (E_RNA) where: Base-Base interactions energy: -27.541 where: short stacking energy: -27.541 Base-Backbone interact. energy: -0.026 local terms energy: -51.232700 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -95.121645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.121645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.121645 (E_RNA) where: Base-Base interactions energy: -37.730 where: short stacking energy: -37.730 Base-Backbone interact. energy: -0.084 local terms energy: -57.308235 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -8.809 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: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -71.077923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.077923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.077923 (E_RNA) where: Base-Base interactions energy: -23.633 where: short stacking energy: -23.633 Base-Backbone interact. energy: 0.182 local terms energy: -47.626869 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -6.364 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -8.316 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: 291 Temperature: 0.900000 Total energy: -130.137899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.137899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.137899 (E_RNA) where: Base-Base interactions energy: -64.500 where: short stacking energy: -62.567 Base-Backbone interact. energy: -0.015 local terms energy: -65.622021 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -14.888 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: 291 Temperature: 0.950000 Total energy: -110.043215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.043215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.043215 (E_RNA) where: Base-Base interactions energy: -51.654 where: short stacking energy: -51.654 Base-Backbone interact. energy: -0.099 local terms energy: -58.290065 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -12.764 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -115.621351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.621351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.621351 (E_RNA) where: Base-Base interactions energy: -58.472 where: short stacking energy: -58.472 Base-Backbone interact. energy: -0.008 local terms energy: -57.141489 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -9.667 flat angles P-C4'-P energy: -4.204 tors. eta vs tors. theta energy: -13.059 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: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -101.169617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.169617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.169617 (E_RNA) where: Base-Base interactions energy: -46.202 where: short stacking energy: -46.202 Base-Backbone interact. energy: -0.020 local terms energy: -54.947126 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -10.547 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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -110.166575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.166575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.166575 (E_RNA) where: Base-Base interactions energy: -50.527 where: short stacking energy: -46.507 Base-Backbone interact. energy: -0.377 local terms energy: -59.262229 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -11.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -85.024522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.024522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.024522 (E_RNA) where: Base-Base interactions energy: -34.366 where: short stacking energy: -32.069 Base-Backbone interact. energy: 0.009 local terms energy: -50.667276 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -85.131926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.131926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.131926 (E_RNA) where: Base-Base interactions energy: -29.190 where: short stacking energy: -29.190 Base-Backbone interact. energy: -0.064 local terms energy: -55.877680 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -72.864179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.864179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.864179 (E_RNA) where: Base-Base interactions energy: -21.703 where: short stacking energy: -20.737 Base-Backbone interact. energy: -0.368 local terms energy: -50.793151 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -9.650 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -73.634536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.634536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.634536 (E_RNA) where: Base-Base interactions energy: -22.472 where: short stacking energy: -22.472 Base-Backbone interact. energy: -0.107 local terms energy: -51.055219 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -2.412 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: 291 Temperature: 1.350000 Total energy: -85.553518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.553518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.553518 (E_RNA) where: Base-Base interactions energy: -33.809 where: short stacking energy: -35.009 Base-Backbone interact. energy: -0.007 local terms energy: -51.737107 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -125.990677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.990677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.990677 (E_RNA) where: Base-Base interactions energy: -57.158 where: short stacking energy: -57.158 Base-Backbone interact. energy: -0.001 local terms energy: -68.832114 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -115.523097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.523097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.523097 (E_RNA) where: Base-Base interactions energy: -52.263 where: short stacking energy: -47.440 Base-Backbone interact. energy: -0.677 local terms energy: -62.583776 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -11.324 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -105.300354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.300354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.300354 (E_RNA) where: Base-Base interactions energy: -50.476 where: short stacking energy: -46.963 Base-Backbone interact. energy: -0.228 local terms energy: -54.596350 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -8.102 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: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -97.989523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.989523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.989523 (E_RNA) where: Base-Base interactions energy: -35.066 where: short stacking energy: -35.066 Base-Backbone interact. energy: -0.303 local terms energy: -62.619713 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -9.451 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -109.441278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.441278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.441278 (E_RNA) where: Base-Base interactions energy: -49.053 where: short stacking energy: -50.053 Base-Backbone interact. energy: -0.018 local terms energy: -60.370898 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -80.934095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.934095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.934095 (E_RNA) where: Base-Base interactions energy: -31.321 where: short stacking energy: -27.822 Base-Backbone interact. energy: -1.665 local terms energy: -47.947648 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -5.672 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: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -75.819970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.819970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.819970 (E_RNA) where: Base-Base interactions energy: -32.302 where: short stacking energy: -32.302 Base-Backbone interact. energy: -0.138 local terms energy: -43.380342 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -6.555 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -86.982331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.982331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.982331 (E_RNA) where: Base-Base interactions energy: -36.151 where: short stacking energy: -36.151 Base-Backbone interact. energy: -0.015 local terms energy: -50.815833 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -8.416 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -78.637927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.637927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.637927 (E_RNA) where: Base-Base interactions energy: -33.396 where: short stacking energy: -31.643 Base-Backbone interact. energy: -0.091 local terms energy: -45.150459 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -79.726902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.726902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.726902 (E_RNA) where: Base-Base interactions energy: -31.890 where: short stacking energy: -31.890 Base-Backbone interact. energy: -0.117 local terms energy: -47.719922 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -120.212947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.212947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.212947 (E_RNA) where: Base-Base interactions energy: -57.320 where: short stacking energy: -57.320 Base-Backbone interact. energy: -0.007 local terms energy: -62.885960 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -13.849 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: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -133.926945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.926945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.926945 (E_RNA) where: Base-Base interactions energy: -65.736 where: short stacking energy: -64.155 Base-Backbone interact. energy: -0.161 local terms energy: -68.029428 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -109.561758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.561758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.561758 (E_RNA) where: Base-Base interactions energy: -53.858 where: short stacking energy: -53.858 Base-Backbone interact. energy: -0.012 local terms energy: -55.692196 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -102.269758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.269758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.269758 (E_RNA) where: Base-Base interactions energy: -41.572 where: short stacking energy: -41.572 Base-Backbone interact. energy: -0.148 local terms energy: -60.550359 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -97.380443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.380443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.380443 (E_RNA) where: Base-Base interactions energy: -42.800 where: short stacking energy: -40.987 Base-Backbone interact. energy: -0.644 local terms energy: -53.936240 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -85.327647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.327647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.327647 (E_RNA) where: Base-Base interactions energy: -35.075 where: short stacking energy: -30.422 Base-Backbone interact. energy: -0.119 local terms energy: -50.133483 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -88.077253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.077253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.077253 (E_RNA) where: Base-Base interactions energy: -42.824 where: short stacking energy: -36.738 Base-Backbone interact. energy: -0.213 local terms energy: -45.040924 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -8.292 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -3.560 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -93.023445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.023445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.023445 (E_RNA) where: Base-Base interactions energy: -43.872 where: short stacking energy: -42.764 Base-Backbone interact. energy: 1.858 local terms energy: -51.008877 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -7.060 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: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -84.366495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.366495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.366495 (E_RNA) where: Base-Base interactions energy: -31.773 where: short stacking energy: -31.873 Base-Backbone interact. energy: -0.376 local terms energy: -52.217291 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -10.439 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -80.106097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.106097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.106097 (E_RNA) where: Base-Base interactions energy: -27.766 where: short stacking energy: -27.766 Base-Backbone interact. energy: -0.156 local terms energy: -52.184068 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -133.208021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.208021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.208021 (E_RNA) where: Base-Base interactions energy: -62.096 where: short stacking energy: -61.987 Base-Backbone interact. energy: -0.089 local terms energy: -71.023253 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -113.461417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.461417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.461417 (E_RNA) where: Base-Base interactions energy: -55.661 where: short stacking energy: -55.661 Base-Backbone interact. energy: -0.055 local terms energy: -57.745718 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -12.083 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: 294 Temperature: 1.000000 Total energy: -109.532560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.532560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.532560 (E_RNA) where: Base-Base interactions energy: -46.278 where: short stacking energy: -46.278 Base-Backbone interact. energy: -0.009 local terms energy: -63.245615 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -101.259481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.259481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.259481 (E_RNA) where: Base-Base interactions energy: -46.276 where: short stacking energy: -44.271 Base-Backbone interact. energy: -0.008 local terms energy: -54.975360 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -9.469 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: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -93.695240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.695240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.695240 (E_RNA) where: Base-Base interactions energy: -36.786 where: short stacking energy: -36.786 Base-Backbone interact. energy: -0.087 local terms energy: -56.822023 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -10.309 flat angles P-C4'-P energy: -10.312 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -82.417490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.417490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.417490 (E_RNA) where: Base-Base interactions energy: -35.569 where: short stacking energy: -35.569 Base-Backbone interact. energy: -0.170 local terms energy: -46.678258 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -9.689 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -81.980386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.980386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.980386 (E_RNA) where: Base-Base interactions energy: -34.584 where: short stacking energy: -28.400 Base-Backbone interact. energy: -0.636 local terms energy: -46.760885 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -4.226 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -83.335417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.335417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.335417 (E_RNA) where: Base-Base interactions energy: -30.779 where: short stacking energy: -30.779 Base-Backbone interact. energy: -0.136 local terms energy: -52.419930 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -8.552 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -79.696862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.696862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.696862 (E_RNA) where: Base-Base interactions energy: -32.215 where: short stacking energy: -32.215 Base-Backbone interact. energy: -0.166 local terms energy: -47.316742 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -75.937706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.937706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.937706 (E_RNA) where: Base-Base interactions energy: -35.968 where: short stacking energy: -32.940 Base-Backbone interact. energy: -0.270 local terms energy: -39.700326 where: bonds (distance) C4'-P energy: -6.445 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -132.969152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.969152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.969152 (E_RNA) where: Base-Base interactions energy: -66.941 where: short stacking energy: -61.317 Base-Backbone interact. energy: -0.026 local terms energy: -66.002248 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -14.650 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -115.982012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.982012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.982012 (E_RNA) where: Base-Base interactions energy: -54.563 where: short stacking energy: -54.563 Base-Backbone interact. energy: -0.221 local terms energy: -61.198386 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -107.900743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.900743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.900743 (E_RNA) where: Base-Base interactions energy: -45.361 where: short stacking energy: -45.361 Base-Backbone interact. energy: -0.057 local terms energy: -62.483402 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -101.772314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.772314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.772314 (E_RNA) where: Base-Base interactions energy: -51.642 where: short stacking energy: -51.642 Base-Backbone interact. energy: 0.486 local terms energy: -50.616771 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -99.908507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.908507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.908507 (E_RNA) where: Base-Base interactions energy: -42.842 where: short stacking energy: -42.024 Base-Backbone interact. energy: -0.093 local terms energy: -56.973414 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -94.469939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.469939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.469939 (E_RNA) where: Base-Base interactions energy: -42.177 where: short stacking energy: -42.177 Base-Backbone interact. energy: 0.561 local terms energy: -52.853891 where: bonds (distance) C4'-P energy: -8.949 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -79.410138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.410138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.410138 (E_RNA) where: Base-Base interactions energy: -37.244 where: short stacking energy: -36.207 Base-Backbone interact. energy: -0.297 local terms energy: -41.868677 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -81.495260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.495260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.495260 (E_RNA) where: Base-Base interactions energy: -31.760 where: short stacking energy: -31.760 Base-Backbone interact. energy: 0.129 local terms energy: -49.864842 where: bonds (distance) C4'-P energy: -8.875 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -75.901248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.901248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.901248 (E_RNA) where: Base-Base interactions energy: -35.405 where: short stacking energy: -29.562 Base-Backbone interact. energy: 0.119 local terms energy: -40.615532 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -0.057 tors. eta vs tors. theta energy: -4.920 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: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -72.494878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.494878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.494878 (E_RNA) where: Base-Base interactions energy: -32.010 where: short stacking energy: -32.010 Base-Backbone interact. energy: -0.077 local terms energy: -40.408255 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -2.362 tors. eta vs tors. theta energy: -6.340 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: 296 Temperature: 0.900000 Total energy: -127.862210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.862210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.862210 (E_RNA) where: Base-Base interactions energy: -65.171 where: short stacking energy: -59.974 Base-Backbone interact. energy: -0.082 local terms energy: -62.609651 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -1.474 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -108.603451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.603451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.603451 (E_RNA) where: Base-Base interactions energy: -52.527 where: short stacking energy: -52.380 Base-Backbone interact. energy: -0.038 local terms energy: -56.038473 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -107.323742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.323742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.323742 (E_RNA) where: Base-Base interactions energy: -46.046 where: short stacking energy: -46.046 Base-Backbone interact. energy: -0.002 local terms energy: -61.275952 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -9.678 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: 296 Temperature: 1.050000 Total energy: -103.048765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.048765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.048765 (E_RNA) where: Base-Base interactions energy: -42.081 where: short stacking energy: -40.212 Base-Backbone interact. energy: -0.077 local terms energy: -60.890661 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -10.778 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: 296 Temperature: 1.100000 Total energy: -112.709839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.709839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.709839 (E_RNA) where: Base-Base interactions energy: -51.169 where: short stacking energy: -43.494 Base-Backbone interact. energy: -1.323 local terms energy: -60.218179 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -108.884799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.884799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.884799 (E_RNA) where: Base-Base interactions energy: -47.786 where: short stacking energy: -47.786 Base-Backbone interact. energy: -0.257 local terms energy: -60.841190 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -90.922311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.922311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.922311 (E_RNA) where: Base-Base interactions energy: -38.347 where: short stacking energy: -38.347 Base-Backbone interact. energy: -0.149 local terms energy: -52.426139 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -10.700 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -7.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -78.694509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.694509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.694509 (E_RNA) where: Base-Base interactions energy: -25.899 where: short stacking energy: -25.899 Base-Backbone interact. energy: -0.045 local terms energy: -52.750869 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -5.318 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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -77.932118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.932118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.932118 (E_RNA) where: Base-Base interactions energy: -35.712 where: short stacking energy: -31.271 Base-Backbone interact. energy: 0.259 local terms energy: -42.479369 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -68.750388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.750388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.750388 (E_RNA) where: Base-Base interactions energy: -23.094 where: short stacking energy: -23.094 Base-Backbone interact. energy: -0.085 local terms energy: -45.571326 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: 1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -132.035237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.035237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.035237 (E_RNA) where: Base-Base interactions energy: -60.555 where: short stacking energy: -60.555 Base-Backbone interact. energy: -0.000 local terms energy: -71.480462 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -111.063499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.063499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.063499 (E_RNA) where: Base-Base interactions energy: -49.522 where: short stacking energy: -45.806 Base-Backbone interact. energy: -0.100 local terms energy: -61.441621 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -10.758 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: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -112.462156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.462156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.462156 (E_RNA) where: Base-Base interactions energy: -44.854 where: short stacking energy: -44.954 Base-Backbone interact. energy: -0.003 local terms energy: -67.604777 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -92.997902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.997902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.997902 (E_RNA) where: Base-Base interactions energy: -41.113 where: short stacking energy: -40.814 Base-Backbone interact. energy: -0.521 local terms energy: -51.363696 where: bonds (distance) C4'-P energy: -7.519 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -90.338654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.338654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.338654 (E_RNA) where: Base-Base interactions energy: -38.470 where: short stacking energy: -38.470 Base-Backbone interact. energy: -0.468 local terms energy: -51.400908 where: bonds (distance) C4'-P energy: -9.216 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -89.476890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.476890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.476890 (E_RNA) where: Base-Base interactions energy: -36.503 where: short stacking energy: -33.943 Base-Backbone interact. energy: -0.424 local terms energy: -52.549022 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -3.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -92.509639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.509639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.509639 (E_RNA) where: Base-Base interactions energy: -40.352 where: short stacking energy: -40.352 Base-Backbone interact. energy: -0.004 local terms energy: -52.153151 where: bonds (distance) C4'-P energy: -5.506 bonds (distance) P-C4' energy: -11.512 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -78.673290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.673290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.673290 (E_RNA) where: Base-Base interactions energy: -29.777 where: short stacking energy: -28.127 Base-Backbone interact. energy: 0.052 local terms energy: -48.947765 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -82.761579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.761579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.761579 (E_RNA) where: Base-Base interactions energy: -33.532 where: short stacking energy: -31.637 Base-Backbone interact. energy: -0.158 local terms energy: -49.071798 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -8.763 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -75.346806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.346806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.346806 (E_RNA) where: Base-Base interactions energy: -31.544 where: short stacking energy: -29.544 Base-Backbone interact. energy: -0.075 local terms energy: -43.727345 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -5.555 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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -120.785784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.785784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.785784 (E_RNA) where: Base-Base interactions energy: -54.484 where: short stacking energy: -54.484 Base-Backbone interact. energy: -0.002 local terms energy: -66.300523 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -11.577 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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -120.411427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.411427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.411427 (E_RNA) where: Base-Base interactions energy: -53.979 where: short stacking energy: -53.979 Base-Backbone interact. energy: -0.134 local terms energy: -66.298365 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -105.407757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.407757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.407757 (E_RNA) where: Base-Base interactions energy: -44.357 where: short stacking energy: -37.895 Base-Backbone interact. energy: -0.237 local terms energy: -60.813055 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -8.485 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: 298 Temperature: 1.050000 Total energy: -102.424574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.424574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.424574 (E_RNA) where: Base-Base interactions energy: -43.525 where: short stacking energy: -43.087 Base-Backbone interact. energy: -0.067 local terms energy: -58.832666 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -105.906163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.906163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.906163 (E_RNA) where: Base-Base interactions energy: -48.224 where: short stacking energy: -46.092 Base-Backbone interact. energy: -0.021 local terms energy: -57.661847 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -84.715489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.715489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.715489 (E_RNA) where: Base-Base interactions energy: -39.268 where: short stacking energy: -39.013 Base-Backbone interact. energy: -0.066 local terms energy: -45.381334 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -7.377 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -5.354 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: 298 Temperature: 1.200000 Total energy: -79.214001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.214001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.214001 (E_RNA) where: Base-Base interactions energy: -33.599 where: short stacking energy: -32.115 Base-Backbone interact. energy: -0.031 local terms energy: -45.584103 where: bonds (distance) C4'-P energy: -3.790 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -92.642554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.642554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.642554 (E_RNA) where: Base-Base interactions energy: -34.187 where: short stacking energy: -34.187 Base-Backbone interact. energy: -0.041 local terms energy: -58.414642 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -8.932 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: 298 Temperature: 1.300000 Total energy: -75.386935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.386935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.386935 (E_RNA) where: Base-Base interactions energy: -30.007 where: short stacking energy: -26.682 Base-Backbone interact. energy: -0.026 local terms energy: -45.353472 where: bonds (distance) C4'-P energy: -9.222 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -3.762 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -70.599190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.599190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.599190 (E_RNA) where: Base-Base interactions energy: -28.289 where: short stacking energy: -27.230 Base-Backbone interact. energy: -1.277 local terms energy: -41.032790 where: bonds (distance) C4'-P energy: -7.476 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -0.766 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -123.481786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.481786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.481786 (E_RNA) where: Base-Base interactions energy: -58.716 where: short stacking energy: -58.716 Base-Backbone interact. energy: -0.001 local terms energy: -64.764772 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -120.821802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.821802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.821802 (E_RNA) where: Base-Base interactions energy: -60.079 where: short stacking energy: -60.079 Base-Backbone interact. energy: -0.137 local terms energy: -60.604976 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -1.544 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -112.982229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.982229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.982229 (E_RNA) where: Base-Base interactions energy: -56.185 where: short stacking energy: -53.224 Base-Backbone interact. energy: -0.196 local terms energy: -56.600685 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -88.631650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.631650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.631650 (E_RNA) where: Base-Base interactions energy: -41.660 where: short stacking energy: -41.660 Base-Backbone interact. energy: -0.043 local terms energy: -46.928481 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -91.309847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.309847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.309847 (E_RNA) where: Base-Base interactions energy: -32.417 where: short stacking energy: -32.417 Base-Backbone interact. energy: -0.022 local terms energy: -58.871199 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -6.825 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -85.575864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.575864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.575864 (E_RNA) where: Base-Base interactions energy: -31.131 where: short stacking energy: -31.106 Base-Backbone interact. energy: -0.048 local terms energy: -54.396229 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -97.825577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.825577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.825577 (E_RNA) where: Base-Base interactions energy: -48.359 where: short stacking energy: -48.359 Base-Backbone interact. energy: -0.004 local terms energy: -49.462051 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -8.824 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -12.429 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -84.364308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.364308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.364308 (E_RNA) where: Base-Base interactions energy: -35.050 where: short stacking energy: -29.314 Base-Backbone interact. energy: -0.074 local terms energy: -49.240539 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -3.996 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: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -79.464452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.464452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.464452 (E_RNA) where: Base-Base interactions energy: -30.267 where: short stacking energy: -26.156 Base-Backbone interact. energy: -0.086 local terms energy: -49.111196 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -3.155 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -75.116843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.116843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.116843 (E_RNA) where: Base-Base interactions energy: -27.764 where: short stacking energy: -27.764 Base-Backbone interact. energy: -0.170 local terms energy: -47.183026 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -8.711 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -119.703076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.703076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.703076 (E_RNA) where: Base-Base interactions energy: -59.563 where: short stacking energy: -54.752 Base-Backbone interact. energy: -0.040 local terms energy: -60.099820 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -12.986 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -119.197745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.197745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.197745 (E_RNA) where: Base-Base interactions energy: -56.268 where: short stacking energy: -56.268 Base-Backbone interact. energy: -0.002 local terms energy: -62.927954 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -108.143452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.143452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.143452 (E_RNA) where: Base-Base interactions energy: -49.170 where: short stacking energy: -49.170 Base-Backbone interact. energy: -0.152 local terms energy: -58.821112 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -110.154480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.154480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.154480 (E_RNA) where: Base-Base interactions energy: -51.689 where: short stacking energy: -49.472 Base-Backbone interact. energy: -0.022 local terms energy: -58.442780 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -8.504 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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -92.502808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.502808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.502808 (E_RNA) where: Base-Base interactions energy: -42.087 where: short stacking energy: -39.371 Base-Backbone interact. energy: -0.289 local terms energy: -50.126602 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -9.221 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -10.205 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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -92.474903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.474903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.474903 (E_RNA) where: Base-Base interactions energy: -40.703 where: short stacking energy: -40.703 Base-Backbone interact. energy: -0.063 local terms energy: -51.708937 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -90.228434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.228434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.228434 (E_RNA) where: Base-Base interactions energy: -38.801 where: short stacking energy: -37.666 Base-Backbone interact. energy: -0.098 local terms energy: -51.329135 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -74.992685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.992685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.992685 (E_RNA) where: Base-Base interactions energy: -28.270 where: short stacking energy: -27.632 Base-Backbone interact. energy: -0.003 local terms energy: -46.719677 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -9.294 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -71.357704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.357704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.357704 (E_RNA) where: Base-Base interactions energy: -28.216 where: short stacking energy: -25.556 Base-Backbone interact. energy: -0.063 local terms energy: -43.077777 where: bonds (distance) C4'-P energy: -7.783 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -5.206 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: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -72.100604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.100604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.100604 (E_RNA) where: Base-Base interactions energy: -29.697 where: short stacking energy: -27.692 Base-Backbone interact. energy: -0.110 local terms energy: -42.293876 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -9.121 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -126.766279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.766279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.766279 (E_RNA) where: Base-Base interactions energy: -59.325 where: short stacking energy: -59.325 Base-Backbone interact. energy: -0.007 local terms energy: -67.434486 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -11.509 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -16.262 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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -115.521514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.521514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.521514 (E_RNA) where: Base-Base interactions energy: -50.583 where: short stacking energy: -50.583 Base-Backbone interact. energy: -0.001 local terms energy: -64.938357 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -7.889 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: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -119.960577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.960577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.960577 (E_RNA) where: Base-Base interactions energy: -57.749 where: short stacking energy: -57.749 Base-Backbone interact. energy: -0.019 local terms energy: -62.192750 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -14.611 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -105.551039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.551039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.551039 (E_RNA) where: Base-Base interactions energy: -47.128 where: short stacking energy: -44.744 Base-Backbone interact. energy: 1.065 local terms energy: -59.487733 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -10.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -83.237054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.237054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.237054 (E_RNA) where: Base-Base interactions energy: -35.306 where: short stacking energy: -31.824 Base-Backbone interact. energy: -0.239 local terms energy: -47.692152 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -10.675 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -96.694870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.694870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.694870 (E_RNA) where: Base-Base interactions energy: -38.440 where: short stacking energy: -38.440 Base-Backbone interact. energy: -0.049 local terms energy: -58.206664 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -97.199422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.199422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.199422 (E_RNA) where: Base-Base interactions energy: -50.039 where: short stacking energy: -50.039 Base-Backbone interact. energy: 1.117 local terms energy: -48.277017 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -6.745 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -83.585284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.585284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.585284 (E_RNA) where: Base-Base interactions energy: -36.064 where: short stacking energy: -36.064 Base-Backbone interact. energy: -0.169 local terms energy: -47.351912 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -4.370 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: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -66.334833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.334833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.334833 (E_RNA) where: Base-Base interactions energy: -21.593 where: short stacking energy: -21.593 Base-Backbone interact. energy: -0.178 local terms energy: -44.564627 where: bonds (distance) C4'-P energy: -8.416 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -76.637709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.637709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.637709 (E_RNA) where: Base-Base interactions energy: -28.807 where: short stacking energy: -25.861 Base-Backbone interact. energy: -0.112 local terms energy: -47.719046 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -3.183 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: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -119.994946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.994946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.994946 (E_RNA) where: Base-Base interactions energy: -53.987 where: short stacking energy: -53.987 Base-Backbone interact. energy: -0.000 local terms energy: -66.008237 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -10.161 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -114.068095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.068095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.068095 (E_RNA) where: Base-Base interactions energy: -51.776 where: short stacking energy: -51.776 Base-Backbone interact. energy: -0.001 local terms energy: -62.291043 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -105.450388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.450388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.450388 (E_RNA) where: Base-Base interactions energy: -51.569 where: short stacking energy: -47.473 Base-Backbone interact. energy: 0.744 local terms energy: -54.625531 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -12.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -107.542993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.542993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.542993 (E_RNA) where: Base-Base interactions energy: -47.285 where: short stacking energy: -45.820 Base-Backbone interact. energy: -0.001 local terms energy: -60.257138 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -7.110 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: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -96.320884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.320884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.320884 (E_RNA) where: Base-Base interactions energy: -41.225 where: short stacking energy: -37.857 Base-Backbone interact. energy: -0.663 local terms energy: -54.433345 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -6.132 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: 302 Temperature: 1.150000 Total energy: -93.468844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.468844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.468844 (E_RNA) where: Base-Base interactions energy: -38.571 where: short stacking energy: -38.571 Base-Backbone interact. energy: -0.228 local terms energy: -54.669795 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -10.831 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -7.284 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: 302 Temperature: 1.200000 Total energy: -85.414270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.414270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.414270 (E_RNA) where: Base-Base interactions energy: -31.105 where: short stacking energy: -28.286 Base-Backbone interact. energy: -0.107 local terms energy: -54.201974 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -11.189 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -73.738097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.738097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.738097 (E_RNA) where: Base-Base interactions energy: -28.854 where: short stacking energy: -26.938 Base-Backbone interact. energy: -0.216 local terms energy: -44.667999 where: bonds (distance) C4'-P energy: -4.065 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -1.897 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: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -64.986913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.986913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.986913 (E_RNA) where: Base-Base interactions energy: -25.277 where: short stacking energy: -21.786 Base-Backbone interact. energy: -1.081 local terms energy: -38.629637 where: bonds (distance) C4'-P energy: -10.954 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -9.542 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -0.056 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: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -69.317947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.317947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.317947 (E_RNA) where: Base-Base interactions energy: -23.915 where: short stacking energy: -19.473 Base-Backbone interact. energy: 0.863 local terms energy: -46.266414 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: 2.002 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: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -133.224360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.224360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.224360 (E_RNA) where: Base-Base interactions energy: -63.163 where: short stacking energy: -63.163 Base-Backbone interact. energy: -0.324 local terms energy: -69.737990 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -113.901165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.901165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.901165 (E_RNA) where: Base-Base interactions energy: -49.562 where: short stacking energy: -49.562 Base-Backbone interact. energy: -0.071 local terms energy: -64.267738 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -116.753408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.753408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.753408 (E_RNA) where: Base-Base interactions energy: -55.640 where: short stacking energy: -44.872 Base-Backbone interact. energy: -0.372 local terms energy: -60.740929 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -8.658 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: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -100.964808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.964808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.964808 (E_RNA) where: Base-Base interactions energy: -48.388 where: short stacking energy: -45.799 Base-Backbone interact. energy: -0.777 local terms energy: -51.799214 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -10.771 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -98.926466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.926466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.926466 (E_RNA) where: Base-Base interactions energy: -47.225 where: short stacking energy: -47.225 Base-Backbone interact. energy: -0.098 local terms energy: -51.602815 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -5.890 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -91.748623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.748623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.748623 (E_RNA) where: Base-Base interactions energy: -32.587 where: short stacking energy: -32.587 Base-Backbone interact. energy: -0.007 local terms energy: -59.154046 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -77.510685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.510685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.510685 (E_RNA) where: Base-Base interactions energy: -34.840 where: short stacking energy: -30.171 Base-Backbone interact. energy: -0.116 local terms energy: -42.554746 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -83.464889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.464889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.464889 (E_RNA) where: Base-Base interactions energy: -37.727 where: short stacking energy: -37.727 Base-Backbone interact. energy: -0.280 local terms energy: -45.458145 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -9.849 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -3.650 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: 303 Temperature: 1.300000 Total energy: -72.634789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.634789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.634789 (E_RNA) where: Base-Base interactions energy: -29.323 where: short stacking energy: -28.667 Base-Backbone interact. energy: -0.092 local terms energy: -43.220116 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -2.009 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -65.999013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.999013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.999013 (E_RNA) where: Base-Base interactions energy: -19.744 where: short stacking energy: -19.646 Base-Backbone interact. energy: -0.273 local terms energy: -45.981401 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -11.032 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -118.924857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.924857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.924857 (E_RNA) where: Base-Base interactions energy: -56.290 where: short stacking energy: -50.398 Base-Backbone interact. energy: -0.180 local terms energy: -62.455112 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -115.117001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.117001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.117001 (E_RNA) where: Base-Base interactions energy: -52.098 where: short stacking energy: -52.098 Base-Backbone interact. energy: 0.826 local terms energy: -63.844674 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -9.788 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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -118.446794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.446794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.446794 (E_RNA) where: Base-Base interactions energy: -63.664 where: short stacking energy: -50.860 Base-Backbone interact. energy: -0.933 local terms energy: -53.849786 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -8.918 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -9.897 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: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -95.669017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.669017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.669017 (E_RNA) where: Base-Base interactions energy: -39.645 where: short stacking energy: -36.289 Base-Backbone interact. energy: -0.109 local terms energy: -55.915705 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -103.385411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.385411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.385411 (E_RNA) where: Base-Base interactions energy: -47.557 where: short stacking energy: -47.557 Base-Backbone interact. energy: 0.752 local terms energy: -56.580680 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -11.928 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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -100.677269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.677269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.677269 (E_RNA) where: Base-Base interactions energy: -44.886 where: short stacking energy: -40.667 Base-Backbone interact. energy: -0.087 local terms energy: -55.704465 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -7.904 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: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -79.688464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.688464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.688464 (E_RNA) where: Base-Base interactions energy: -28.525 where: short stacking energy: -26.985 Base-Backbone interact. energy: -0.059 local terms energy: -51.104613 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -6.802 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: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -77.546106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.546106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.546106 (E_RNA) where: Base-Base interactions energy: -29.823 where: short stacking energy: -30.123 Base-Backbone interact. energy: -2.000 local terms energy: -45.722892 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -11.023 flat angles C4'-P-C4' energy: -11.202 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -83.524815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.524815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.524815 (E_RNA) where: Base-Base interactions energy: -27.201 where: short stacking energy: -27.201 Base-Backbone interact. energy: -0.019 local terms energy: -56.304683 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -10.378 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: 304 Temperature: 1.350000 Total energy: -86.180352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.180352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.180352 (E_RNA) where: Base-Base interactions energy: -34.035 where: short stacking energy: -32.783 Base-Backbone interact. energy: -0.633 local terms energy: -51.512942 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -10.157 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -7.054 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -111.388111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.388111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.388111 (E_RNA) where: Base-Base interactions energy: -47.785 where: short stacking energy: -43.808 Base-Backbone interact. energy: -0.911 local terms energy: -62.692606 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -124.522377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.522377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.522377 (E_RNA) where: Base-Base interactions energy: -59.912 where: short stacking energy: -57.982 Base-Backbone interact. energy: -0.204 local terms energy: -64.406469 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -98.767199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.767199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.767199 (E_RNA) where: Base-Base interactions energy: -45.264 where: short stacking energy: -37.868 Base-Backbone interact. energy: -0.692 local terms energy: -52.811402 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -4.793 tors. eta vs tors. theta energy: -8.038 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -99.028182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.028182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.028182 (E_RNA) where: Base-Base interactions energy: -41.910 where: short stacking energy: -38.088 Base-Backbone interact. energy: -0.173 local terms energy: -56.945102 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -92.065076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.065076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.065076 (E_RNA) where: Base-Base interactions energy: -39.199 where: short stacking energy: -38.759 Base-Backbone interact. energy: -0.029 local terms energy: -52.837051 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -86.582350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.582350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.582350 (E_RNA) where: Base-Base interactions energy: -37.836 where: short stacking energy: -37.836 Base-Backbone interact. energy: -0.049 local terms energy: -48.697614 where: bonds (distance) C4'-P energy: -10.308 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -97.109706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.109706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.109706 (E_RNA) where: Base-Base interactions energy: -45.133 where: short stacking energy: -45.133 Base-Backbone interact. energy: 0.706 local terms energy: -52.682155 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -84.035200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.035200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.035200 (E_RNA) where: Base-Base interactions energy: -34.077 where: short stacking energy: -31.222 Base-Backbone interact. energy: -0.631 local terms energy: -49.327583 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -71.709408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.709408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.709408 (E_RNA) where: Base-Base interactions energy: -26.106 where: short stacking energy: -21.739 Base-Backbone interact. energy: 0.392 local terms energy: -45.995671 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -79.064218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.064218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.064218 (E_RNA) where: Base-Base interactions energy: -29.327 where: short stacking energy: -29.327 Base-Backbone interact. energy: -0.012 local terms energy: -49.725421 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -122.707115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.707115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.707115 (E_RNA) where: Base-Base interactions energy: -64.460 where: short stacking energy: -58.823 Base-Backbone interact. energy: -0.587 local terms energy: -57.660739 where: bonds (distance) C4'-P energy: -7.042 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -118.907710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.907710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.907710 (E_RNA) where: Base-Base interactions energy: -59.183 where: short stacking energy: -59.183 Base-Backbone interact. energy: -0.016 local terms energy: -59.709219 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -10.100 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -120.493280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.493280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.493280 (E_RNA) where: Base-Base interactions energy: -51.978 where: short stacking energy: -49.765 Base-Backbone interact. energy: 0.288 local terms energy: -68.803494 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -95.264517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.264517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.264517 (E_RNA) where: Base-Base interactions energy: -40.755 where: short stacking energy: -39.023 Base-Backbone interact. energy: 0.309 local terms energy: -54.818637 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -106.514350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.514350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.514350 (E_RNA) where: Base-Base interactions energy: -50.058 where: short stacking energy: -50.058 Base-Backbone interact. energy: -0.000 local terms energy: -56.455734 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -88.468788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.468788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.468788 (E_RNA) where: Base-Base interactions energy: -39.614 where: short stacking energy: -39.614 Base-Backbone interact. energy: -0.130 local terms energy: -48.724421 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -8.744 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -9.118 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: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -95.463567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.463567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.463567 (E_RNA) where: Base-Base interactions energy: -41.576 where: short stacking energy: -39.645 Base-Backbone interact. energy: -0.131 local terms energy: -53.756408 where: bonds (distance) C4'-P energy: -8.309 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -8.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -72.723993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.723993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.723993 (E_RNA) where: Base-Base interactions energy: -32.489 where: short stacking energy: -27.711 Base-Backbone interact. energy: -0.028 local terms energy: -40.207015 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -3.328 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -73.103276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.103276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.103276 (E_RNA) where: Base-Base interactions energy: -19.758 where: short stacking energy: -17.820 Base-Backbone interact. energy: -0.815 local terms energy: -52.530485 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -84.828022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.828022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.828022 (E_RNA) where: Base-Base interactions energy: -36.763 where: short stacking energy: -36.763 Base-Backbone interact. energy: -0.020 local terms energy: -48.045045 where: bonds (distance) C4'-P energy: -6.880 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -123.577785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.577785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.577785 (E_RNA) where: Base-Base interactions energy: -59.480 where: short stacking energy: -57.433 Base-Backbone interact. energy: -0.106 local terms energy: -63.991440 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -105.135466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.135466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.135466 (E_RNA) where: Base-Base interactions energy: -44.341 where: short stacking energy: -44.710 Base-Backbone interact. energy: 0.025 local terms energy: -60.820071 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -100.285501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.285501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.285501 (E_RNA) where: Base-Base interactions energy: -41.488 where: short stacking energy: -40.454 Base-Backbone interact. energy: -0.140 local terms energy: -58.657674 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -10.572 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -111.927052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.927052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.927052 (E_RNA) where: Base-Base interactions energy: -51.122 where: short stacking energy: -50.025 Base-Backbone interact. energy: -0.001 local terms energy: -60.803304 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -10.507 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -90.344937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.344937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.344937 (E_RNA) where: Base-Base interactions energy: -39.836 where: short stacking energy: -35.937 Base-Backbone interact. energy: -0.167 local terms energy: -50.341805 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -5.600 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: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -103.811344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.811344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.811344 (E_RNA) where: Base-Base interactions energy: -48.720 where: short stacking energy: -48.720 Base-Backbone interact. energy: -0.009 local terms energy: -55.082359 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -8.736 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -83.339743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.339743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.339743 (E_RNA) where: Base-Base interactions energy: -39.732 where: short stacking energy: -39.732 Base-Backbone interact. energy: -0.267 local terms energy: -43.340877 where: bonds (distance) C4'-P energy: -6.430 bonds (distance) P-C4' energy: -11.328 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -72.566736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.566736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.566736 (E_RNA) where: Base-Base interactions energy: -26.081 where: short stacking energy: -26.081 Base-Backbone interact. energy: -0.730 local terms energy: -45.755986 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -67.973222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.973222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.973222 (E_RNA) where: Base-Base interactions energy: -28.312 where: short stacking energy: -24.616 Base-Backbone interact. energy: -0.103 local terms energy: -39.557659 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -3.606 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -73.549312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.549312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.549312 (E_RNA) where: Base-Base interactions energy: -29.557 where: short stacking energy: -20.803 Base-Backbone interact. energy: -0.363 local terms energy: -43.629165 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -103.226053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.226053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226053 (E_RNA) where: Base-Base interactions energy: -47.697 where: short stacking energy: -47.364 Base-Backbone interact. energy: -0.001 local terms energy: -55.528756 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -104.548981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.548981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.548981 (E_RNA) where: Base-Base interactions energy: -49.624 where: short stacking energy: -47.275 Base-Backbone interact. energy: -0.141 local terms energy: -54.784231 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -9.948 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -111.848592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.848592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.848592 (E_RNA) where: Base-Base interactions energy: -55.385 where: short stacking energy: -55.354 Base-Backbone interact. energy: -0.162 local terms energy: -56.301746 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -9.756 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -102.038412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.038412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.038412 (E_RNA) where: Base-Base interactions energy: -44.007 where: short stacking energy: -37.228 Base-Backbone interact. energy: -0.211 local terms energy: -57.820280 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -87.936824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.936824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.936824 (E_RNA) where: Base-Base interactions energy: -35.406 where: short stacking energy: -35.406 Base-Backbone interact. energy: -0.136 local terms energy: -52.394029 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -4.694 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: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -88.516638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.516638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.516638 (E_RNA) where: Base-Base interactions energy: -30.470 where: short stacking energy: -30.470 Base-Backbone interact. energy: -0.207 local terms energy: -57.839389 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -86.216408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.216408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.216408 (E_RNA) where: Base-Base interactions energy: -38.942 where: short stacking energy: -37.783 Base-Backbone interact. energy: 0.764 local terms energy: -48.037921 where: bonds (distance) C4'-P energy: -9.819 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -82.342201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.342201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.342201 (E_RNA) where: Base-Base interactions energy: -36.179 where: short stacking energy: -36.179 Base-Backbone interact. energy: -0.140 local terms energy: -46.023871 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -9.508 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -87.417969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.417969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.417969 (E_RNA) where: Base-Base interactions energy: -38.107 where: short stacking energy: -36.458 Base-Backbone interact. energy: -0.001 local terms energy: -49.309772 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -10.629 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -8.793 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: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -79.616675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.616675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.616675 (E_RNA) where: Base-Base interactions energy: -38.104 where: short stacking energy: -38.104 Base-Backbone interact. energy: -0.043 local terms energy: -41.470147 where: bonds (distance) C4'-P energy: -2.578 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -5.144 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: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -129.960185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.960185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.960185 (E_RNA) where: Base-Base interactions energy: -62.845 where: short stacking energy: -62.399 Base-Backbone interact. energy: -0.012 local terms energy: -67.103469 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -13.293 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: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -145.775479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.775479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.775479 (E_RNA) where: Base-Base interactions energy: -68.768 where: short stacking energy: -68.768 Base-Backbone interact. energy: -0.000 local terms energy: -77.007417 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -111.684928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.684928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.684928 (E_RNA) where: Base-Base interactions energy: -52.687 where: short stacking energy: -52.687 Base-Backbone interact. energy: -0.058 local terms energy: -58.940307 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -10.999 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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -96.259468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.259468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.259468 (E_RNA) where: Base-Base interactions energy: -37.785 where: short stacking energy: -35.427 Base-Backbone interact. energy: -0.463 local terms energy: -58.012387 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -88.534738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.534738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.534738 (E_RNA) where: Base-Base interactions energy: -38.349 where: short stacking energy: -37.534 Base-Backbone interact. energy: -0.129 local terms energy: -50.057205 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -8.663 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -89.784863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.784863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.784863 (E_RNA) where: Base-Base interactions energy: -41.127 where: short stacking energy: -41.127 Base-Backbone interact. energy: 0.858 local terms energy: -49.515976 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -7.882 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: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -76.573643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.573643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.573643 (E_RNA) where: Base-Base interactions energy: -32.155 where: short stacking energy: -28.335 Base-Backbone interact. energy: -0.355 local terms energy: -44.063659 where: bonds (distance) C4'-P energy: -10.954 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: 0.671 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: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -80.507998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.507998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.507998 (E_RNA) where: Base-Base interactions energy: -31.333 where: short stacking energy: -27.735 Base-Backbone interact. energy: -0.181 local terms energy: -48.994092 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -10.387 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -6.940 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: 309 Temperature: 1.300000 Total energy: -69.947061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.947061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.947061 (E_RNA) where: Base-Base interactions energy: -20.289 where: short stacking energy: -20.289 Base-Backbone interact. energy: 0.928 local terms energy: -50.586333 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -2.309 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -86.397752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.397752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.397752 (E_RNA) where: Base-Base interactions energy: -36.181 where: short stacking energy: -36.181 Base-Backbone interact. energy: -0.590 local terms energy: -49.627234 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -10.658 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -8.485 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: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -124.615696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.615696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.615696 (E_RNA) where: Base-Base interactions energy: -56.834 where: short stacking energy: -56.834 Base-Backbone interact. energy: -0.014 local terms energy: -67.767700 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -119.939256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.939256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.939256 (E_RNA) where: Base-Base interactions energy: -54.229 where: short stacking energy: -53.598 Base-Backbone interact. energy: 0.021 local terms energy: -65.730628 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -15.548 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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -106.333862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.333862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.333862 (E_RNA) where: Base-Base interactions energy: -52.371 where: short stacking energy: -52.064 Base-Backbone interact. energy: -0.051 local terms energy: -53.912196 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -108.196923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.196923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.196923 (E_RNA) where: Base-Base interactions energy: -45.137 where: short stacking energy: -45.137 Base-Backbone interact. energy: -0.029 local terms energy: -63.031177 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -12.840 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: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -90.473182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.473182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.473182 (E_RNA) where: Base-Base interactions energy: -38.055 where: short stacking energy: -35.844 Base-Backbone interact. energy: -0.570 local terms energy: -51.848388 where: bonds (distance) C4'-P energy: -7.045 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -85.810361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.810361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.810361 (E_RNA) where: Base-Base interactions energy: -33.937 where: short stacking energy: -33.124 Base-Backbone interact. energy: -0.041 local terms energy: -51.832810 where: bonds (distance) C4'-P energy: -9.968 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -3.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -99.019260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.019260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.019260 (E_RNA) where: Base-Base interactions energy: -47.047 where: short stacking energy: -38.070 Base-Backbone interact. energy: -0.598 local terms energy: -51.374512 where: bonds (distance) C4'-P energy: -9.249 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -78.013557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.013557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.013557 (E_RNA) where: Base-Base interactions energy: -26.634 where: short stacking energy: -26.634 Base-Backbone interact. energy: -0.083 local terms energy: -51.296514 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -71.844906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.844906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.844906 (E_RNA) where: Base-Base interactions energy: -29.135 where: short stacking energy: -29.135 Base-Backbone interact. energy: -0.004 local terms energy: -42.705713 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -9.121 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -70.850966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.850966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.850966 (E_RNA) where: Base-Base interactions energy: -24.840 where: short stacking energy: -24.840 Base-Backbone interact. energy: -0.122 local terms energy: -45.889167 where: bonds (distance) C4'-P energy: -6.268 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -125.988774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.988774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.988774 (E_RNA) where: Base-Base interactions energy: -59.916 where: short stacking energy: -59.916 Base-Backbone interact. energy: -0.073 local terms energy: -65.999796 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -10.098 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: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -126.050148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.050148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.050148 (E_RNA) where: Base-Base interactions energy: -60.133 where: short stacking energy: -60.133 Base-Backbone interact. energy: -0.016 local terms energy: -65.901199 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -15.166 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: 311 Temperature: 1.000000 Total energy: -114.049225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.049225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.049225 (E_RNA) where: Base-Base interactions energy: -51.436 where: short stacking energy: -51.436 Base-Backbone interact. energy: -0.015 local terms energy: -62.598398 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -7.742 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -96.692947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.692947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.692947 (E_RNA) where: Base-Base interactions energy: -44.004 where: short stacking energy: -41.367 Base-Backbone interact. energy: -0.392 local terms energy: -52.296630 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -90.320230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.320230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.320230 (E_RNA) where: Base-Base interactions energy: -38.452 where: short stacking energy: -38.452 Base-Backbone interact. energy: -0.000 local terms energy: -51.867625 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -11.320 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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -91.892001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.892001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.892001 (E_RNA) where: Base-Base interactions energy: -37.174 where: short stacking energy: -37.174 Base-Backbone interact. energy: -0.114 local terms energy: -54.604535 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -7.430 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: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -106.303738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.303738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.303738 (E_RNA) where: Base-Base interactions energy: -48.195 where: short stacking energy: -45.554 Base-Backbone interact. energy: -0.111 local terms energy: -57.998096 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -12.160 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: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -81.861546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.861546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.861546 (E_RNA) where: Base-Base interactions energy: -26.980 where: short stacking energy: -26.422 Base-Backbone interact. energy: -0.085 local terms energy: -54.796883 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -81.520469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.520469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.520469 (E_RNA) where: Base-Base interactions energy: -33.118 where: short stacking energy: -30.874 Base-Backbone interact. energy: -0.194 local terms energy: -48.209242 where: bonds (distance) C4'-P energy: -7.155 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -67.686086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.686086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.686086 (E_RNA) where: Base-Base interactions energy: -33.180 where: short stacking energy: -33.180 Base-Backbone interact. energy: 1.761 local terms energy: -36.267618 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -10.093 flat angles C4'-P-C4' energy: -6.173 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -0.320 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: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -127.787331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.787331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.787331 (E_RNA) where: Base-Base interactions energy: -62.597 where: short stacking energy: -57.997 Base-Backbone interact. energy: -0.004 local terms energy: -65.186434 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -12.846 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: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -116.123820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.123820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.123820 (E_RNA) where: Base-Base interactions energy: -52.575 where: short stacking energy: -52.975 Base-Backbone interact. energy: -0.603 local terms energy: -62.945305 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -13.266 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -98.664788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.664788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.664788 (E_RNA) where: Base-Base interactions energy: -43.346 where: short stacking energy: -43.346 Base-Backbone interact. energy: -0.144 local terms energy: -55.175434 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -9.830 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: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -105.302437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.302437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.302437 (E_RNA) where: Base-Base interactions energy: -46.644 where: short stacking energy: -46.644 Base-Backbone interact. energy: -0.576 local terms energy: -58.082973 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -86.076165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.076165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.076165 (E_RNA) where: Base-Base interactions energy: -32.905 where: short stacking energy: -32.559 Base-Backbone interact. energy: 0.401 local terms energy: -53.571595 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -87.347756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.347756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.347756 (E_RNA) where: Base-Base interactions energy: -38.725 where: short stacking energy: -35.513 Base-Backbone interact. energy: -0.223 local terms energy: -48.399798 where: bonds (distance) C4'-P energy: -10.304 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -78.866292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.866292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.866292 (E_RNA) where: Base-Base interactions energy: -26.295 where: short stacking energy: -25.886 Base-Backbone interact. energy: -0.040 local terms energy: -52.530765 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -0.762 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: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -77.355807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.355807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.355807 (E_RNA) where: Base-Base interactions energy: -35.109 where: short stacking energy: -35.109 Base-Backbone interact. energy: -0.092 local terms energy: -42.154986 where: bonds (distance) C4'-P energy: -5.482 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -65.788893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.788893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.788893 (E_RNA) where: Base-Base interactions energy: -30.764 where: short stacking energy: -30.764 Base-Backbone interact. energy: -0.037 local terms energy: -34.988096 where: bonds (distance) C4'-P energy: -5.405 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -5.567 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -2.796 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: 312 Temperature: 1.350000 Total energy: -68.480258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.480258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.480258 (E_RNA) where: Base-Base interactions energy: -27.635 where: short stacking energy: -27.635 Base-Backbone interact. energy: -0.194 local terms energy: -40.651275 where: bonds (distance) C4'-P energy: -7.895 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -7.156 flat angles P-C4'-P energy: -9.592 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: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -124.237524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.237524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.237524 (E_RNA) where: Base-Base interactions energy: -56.264 where: short stacking energy: -56.264 Base-Backbone interact. energy: -0.096 local terms energy: -67.876662 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -116.141259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.141259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.141259 (E_RNA) where: Base-Base interactions energy: -54.803 where: short stacking energy: -53.104 Base-Backbone interact. energy: -0.029 local terms energy: -61.309070 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -13.926 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -108.486173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.486173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.486173 (E_RNA) where: Base-Base interactions energy: -55.499 where: short stacking energy: -35.679 Base-Backbone interact. energy: -0.315 local terms energy: -52.671889 where: bonds (distance) C4'-P energy: -10.010 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -9.982 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: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -101.246168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.246168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.246168 (E_RNA) where: Base-Base interactions energy: -49.299 where: short stacking energy: -44.062 Base-Backbone interact. energy: -0.313 local terms energy: -51.634161 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -10.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -87.603438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.603438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.603438 (E_RNA) where: Base-Base interactions energy: -33.102 where: short stacking energy: -31.560 Base-Backbone interact. energy: -0.134 local terms energy: -54.366933 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -88.973924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.973924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.973924 (E_RNA) where: Base-Base interactions energy: -37.297 where: short stacking energy: -37.297 Base-Backbone interact. energy: -0.098 local terms energy: -51.578491 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -90.280604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.280604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.280604 (E_RNA) where: Base-Base interactions energy: -41.284 where: short stacking energy: -41.284 Base-Backbone interact. energy: -0.112 local terms energy: -48.884618 where: bonds (distance) C4'-P energy: -10.904 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -10.169 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -77.353846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.353846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.353846 (E_RNA) where: Base-Base interactions energy: -24.740 where: short stacking energy: -24.676 Base-Backbone interact. energy: -0.079 local terms energy: -52.534419 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -72.809032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.809032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.809032 (E_RNA) where: Base-Base interactions energy: -31.220 where: short stacking energy: -29.522 Base-Backbone interact. energy: -0.170 local terms energy: -41.419291 where: bonds (distance) C4'-P energy: -8.505 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -68.859000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.859000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.859000 (E_RNA) where: Base-Base interactions energy: -25.076 where: short stacking energy: -25.076 Base-Backbone interact. energy: -0.185 local terms energy: -43.597545 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: 1.549 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -134.520471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.520471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.520471 (E_RNA) where: Base-Base interactions energy: -63.830 where: short stacking energy: -62.128 Base-Backbone interact. energy: -0.000 local terms energy: -70.690415 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -122.596603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.596603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.596603 (E_RNA) where: Base-Base interactions energy: -56.753 where: short stacking energy: -56.753 Base-Backbone interact. energy: -0.002 local terms energy: -65.840837 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -15.971 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: 314 Temperature: 1.000000 Total energy: -124.544975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.544975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.544975 (E_RNA) where: Base-Base interactions energy: -61.545 where: short stacking energy: -61.545 Base-Backbone interact. energy: -0.001 local terms energy: -62.999048 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -17.424 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: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -112.176441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.176441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.176441 (E_RNA) where: Base-Base interactions energy: -49.915 where: short stacking energy: -49.915 Base-Backbone interact. energy: -0.585 local terms energy: -61.677210 where: bonds (distance) C4'-P energy: -8.987 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -95.892747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.892747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.892747 (E_RNA) where: Base-Base interactions energy: -41.302 where: short stacking energy: -41.302 Base-Backbone interact. energy: -1.338 local terms energy: -53.252140 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -80.360937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.360937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.360937 (E_RNA) where: Base-Base interactions energy: -28.763 where: short stacking energy: -26.279 Base-Backbone interact. energy: -0.818 local terms energy: -50.779561 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -93.058976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.058976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.058976 (E_RNA) where: Base-Base interactions energy: -38.571 where: short stacking energy: -38.571 Base-Backbone interact. energy: -0.090 local terms energy: -54.397354 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -80.203647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.203647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.203647 (E_RNA) where: Base-Base interactions energy: -25.700 where: short stacking energy: -24.976 Base-Backbone interact. energy: -0.389 local terms energy: -54.113924 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -11.485 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -70.795684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.795684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.795684 (E_RNA) where: Base-Base interactions energy: -24.749 where: short stacking energy: -23.835 Base-Backbone interact. energy: -0.183 local terms energy: -45.863409 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -70.011582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.011582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.011582 (E_RNA) where: Base-Base interactions energy: -20.105 where: short stacking energy: -19.165 Base-Backbone interact. energy: -1.003 local terms energy: -48.904408 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -130.129751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.129751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.129751 (E_RNA) where: Base-Base interactions energy: -64.921 where: short stacking energy: -59.250 Base-Backbone interact. energy: -0.000 local terms energy: -65.208598 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -113.461510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.461510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.461510 (E_RNA) where: Base-Base interactions energy: -50.114 where: short stacking energy: -50.114 Base-Backbone interact. energy: -0.017 local terms energy: -63.330441 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -123.742862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.742862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.742862 (E_RNA) where: Base-Base interactions energy: -51.821 where: short stacking energy: -48.078 Base-Backbone interact. energy: -0.005 local terms energy: -71.916903 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -13.972 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -98.897396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.897396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.897396 (E_RNA) where: Base-Base interactions energy: -47.858 where: short stacking energy: -47.858 Base-Backbone interact. energy: -0.093 local terms energy: -50.946677 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -111.508394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.508394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.508394 (E_RNA) where: Base-Base interactions energy: -48.114 where: short stacking energy: -48.114 Base-Backbone interact. energy: -0.889 local terms energy: -62.505326 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -101.955415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.955415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.955415 (E_RNA) where: Base-Base interactions energy: -47.435 where: short stacking energy: -46.708 Base-Backbone interact. energy: -0.088 local terms energy: -54.431491 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -82.187967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.187967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.187967 (E_RNA) where: Base-Base interactions energy: -29.371 where: short stacking energy: -28.985 Base-Backbone interact. energy: -0.483 local terms energy: -52.334274 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -75.047757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.047757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.047757 (E_RNA) where: Base-Base interactions energy: -29.701 where: short stacking energy: -28.738 Base-Backbone interact. energy: -0.364 local terms energy: -44.982473 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -8.539 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -5.759 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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -84.563448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.563448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.563448 (E_RNA) where: Base-Base interactions energy: -41.232 where: short stacking energy: -40.068 Base-Backbone interact. energy: -0.118 local terms energy: -43.213483 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -9.285 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -5.004 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: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -82.428487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.428487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.428487 (E_RNA) where: Base-Base interactions energy: -29.455 where: short stacking energy: -29.455 Base-Backbone interact. energy: -0.051 local terms energy: -52.922575 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -116.920569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.920569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.920569 (E_RNA) where: Base-Base interactions energy: -58.205 where: short stacking energy: -57.111 Base-Backbone interact. energy: -0.027 local terms energy: -58.688410 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -8.182 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -13.478 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: 316 Temperature: 0.950000 Total energy: -126.143156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.143156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.143156 (E_RNA) where: Base-Base interactions energy: -60.979 where: short stacking energy: -60.979 Base-Backbone interact. energy: -0.000 local terms energy: -65.164371 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -9.903 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -125.040778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.040778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.040778 (E_RNA) where: Base-Base interactions energy: -56.863 where: short stacking energy: -56.863 Base-Backbone interact. energy: -0.006 local terms energy: -68.171717 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -14.621 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -97.572389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.572389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.572389 (E_RNA) where: Base-Base interactions energy: -42.413 where: short stacking energy: -38.345 Base-Backbone interact. energy: -0.683 local terms energy: -54.477011 where: bonds (distance) C4'-P energy: -10.304 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -94.349468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.349468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.349468 (E_RNA) where: Base-Base interactions energy: -38.766 where: short stacking energy: -33.498 Base-Backbone interact. energy: -0.117 local terms energy: -55.466267 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -92.085109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.085109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.085109 (E_RNA) where: Base-Base interactions energy: -39.799 where: short stacking energy: -38.971 Base-Backbone interact. energy: -0.073 local terms energy: -52.212707 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -83.244048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.244048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.244048 (E_RNA) where: Base-Base interactions energy: -27.801 where: short stacking energy: -25.617 Base-Backbone interact. energy: -0.757 local terms energy: -54.686481 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -72.197163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.197163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.197163 (E_RNA) where: Base-Base interactions energy: -21.802 where: short stacking energy: -18.725 Base-Backbone interact. energy: -0.343 local terms energy: -50.052585 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -75.611368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.611368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.611368 (E_RNA) where: Base-Base interactions energy: -23.720 where: short stacking energy: -23.720 Base-Backbone interact. energy: 0.164 local terms energy: -52.054559 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -75.027997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.027997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.027997 (E_RNA) where: Base-Base interactions energy: -31.207 where: short stacking energy: -31.207 Base-Backbone interact. energy: -0.107 local terms energy: -43.714036 where: bonds (distance) C4'-P energy: -7.987 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -137.309515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.309515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.309515 (E_RNA) where: Base-Base interactions energy: -64.824 where: short stacking energy: -64.803 Base-Backbone interact. energy: -0.000 local terms energy: -72.485631 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -22.648 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: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -132.581775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.581775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.581775 (E_RNA) where: Base-Base interactions energy: -60.088 where: short stacking energy: -58.166 Base-Backbone interact. energy: -1.289 local terms energy: -71.204673 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -100.468602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.468602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.468602 (E_RNA) where: Base-Base interactions energy: -44.483 where: short stacking energy: -43.520 Base-Backbone interact. energy: -0.004 local terms energy: -55.981698 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -10.276 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -99.383990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.383990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.383990 (E_RNA) where: Base-Base interactions energy: -44.550 where: short stacking energy: -44.550 Base-Backbone interact. energy: -0.002 local terms energy: -54.832401 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -11.983 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: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -87.331388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.331388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.331388 (E_RNA) where: Base-Base interactions energy: -36.211 where: short stacking energy: -32.369 Base-Backbone interact. energy: -0.073 local terms energy: -51.047270 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -6.460 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -88.871157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.871157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.871157 (E_RNA) where: Base-Base interactions energy: -36.922 where: short stacking energy: -36.922 Base-Backbone interact. energy: -0.087 local terms energy: -51.862222 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -81.840522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.840522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.840522 (E_RNA) where: Base-Base interactions energy: -34.911 where: short stacking energy: -34.911 Base-Backbone interact. energy: -0.025 local terms energy: -46.903905 where: bonds (distance) C4'-P energy: -8.586 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -6.352 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -86.092663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.092663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.092663 (E_RNA) where: Base-Base interactions energy: -27.692 where: short stacking energy: -26.451 Base-Backbone interact. energy: -0.056 local terms energy: -58.344698 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -67.923134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.923134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.923134 (E_RNA) where: Base-Base interactions energy: -23.334 where: short stacking energy: -23.334 Base-Backbone interact. energy: -0.077 local terms energy: -44.511709 where: bonds (distance) C4'-P energy: -6.637 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -0.891 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -84.115315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.115315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.115315 (E_RNA) where: Base-Base interactions energy: -33.223 where: short stacking energy: -28.296 Base-Backbone interact. energy: -0.034 local terms energy: -50.858603 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -119.285293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.285293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.285293 (E_RNA) where: Base-Base interactions energy: -56.112 where: short stacking energy: -55.097 Base-Backbone interact. energy: -0.002 local terms energy: -63.171492 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -12.156 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: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -125.897288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.897288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.897288 (E_RNA) where: Base-Base interactions energy: -62.152 where: short stacking energy: -62.152 Base-Backbone interact. energy: -0.000 local terms energy: -63.744411 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -13.017 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: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -97.023176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.023176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.023176 (E_RNA) where: Base-Base interactions energy: -36.335 where: short stacking energy: -35.731 Base-Backbone interact. energy: -0.037 local terms energy: -60.651638 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -109.340384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.340384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.340384 (E_RNA) where: Base-Base interactions energy: -42.424 where: short stacking energy: -43.106 Base-Backbone interact. energy: -0.689 local terms energy: -66.227253 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -13.465 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: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -91.834226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.834226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.834226 (E_RNA) where: Base-Base interactions energy: -39.127 where: short stacking energy: -39.127 Base-Backbone interact. energy: -0.111 local terms energy: -52.595894 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -10.701 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -4.967 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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -90.524210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.524210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.524210 (E_RNA) where: Base-Base interactions energy: -42.595 where: short stacking energy: -37.519 Base-Backbone interact. energy: -0.624 local terms energy: -47.304961 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -6.466 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -90.870287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.870287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.870287 (E_RNA) where: Base-Base interactions energy: -32.890 where: short stacking energy: -32.707 Base-Backbone interact. energy: -0.092 local terms energy: -57.888183 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -87.561646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.561646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.561646 (E_RNA) where: Base-Base interactions energy: -38.756 where: short stacking energy: -38.756 Base-Backbone interact. energy: -0.123 local terms energy: -48.682637 where: bonds (distance) C4'-P energy: -9.480 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -10.735 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -71.602793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.602793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.602793 (E_RNA) where: Base-Base interactions energy: -31.211 where: short stacking energy: -30.422 Base-Backbone interact. energy: -0.165 local terms energy: -40.226205 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -84.366444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.366444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.366444 (E_RNA) where: Base-Base interactions energy: -35.881 where: short stacking energy: -35.881 Base-Backbone interact. energy: 1.396 local terms energy: -49.881460 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -5.896 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: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -113.254732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.254732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.254732 (E_RNA) where: Base-Base interactions energy: -51.882 where: short stacking energy: -51.882 Base-Backbone interact. energy: -0.032 local terms energy: -61.340421 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -12.240 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: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -125.321893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.321893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.321893 (E_RNA) where: Base-Base interactions energy: -59.872 where: short stacking energy: -59.682 Base-Backbone interact. energy: -0.000 local terms energy: -65.450147 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -108.544787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.544787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.544787 (E_RNA) where: Base-Base interactions energy: -51.626 where: short stacking energy: -51.626 Base-Backbone interact. energy: -0.058 local terms energy: -56.861132 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -11.889 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -104.374401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.374401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.374401 (E_RNA) where: Base-Base interactions energy: -48.188 where: short stacking energy: -45.251 Base-Backbone interact. energy: 0.104 local terms energy: -56.290978 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -90.700397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.700397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.700397 (E_RNA) where: Base-Base interactions energy: -37.107 where: short stacking energy: -37.107 Base-Backbone interact. energy: -0.137 local terms energy: -53.455857 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -6.427 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: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -95.955058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.955058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.955058 (E_RNA) where: Base-Base interactions energy: -37.233 where: short stacking energy: -37.233 Base-Backbone interact. energy: -0.000 local terms energy: -58.721381 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -84.709176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.709176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.709176 (E_RNA) where: Base-Base interactions energy: -44.435 where: short stacking energy: -42.831 Base-Backbone interact. energy: -0.098 local terms energy: -40.176077 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -75.733016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.733016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.733016 (E_RNA) where: Base-Base interactions energy: -28.241 where: short stacking energy: -25.719 Base-Backbone interact. energy: -0.067 local terms energy: -47.425158 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -75.536411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.536411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.536411 (E_RNA) where: Base-Base interactions energy: -28.115 where: short stacking energy: -28.115 Base-Backbone interact. energy: -0.418 local terms energy: -47.002865 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -7.400 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -67.705652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.705652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.705652 (E_RNA) where: Base-Base interactions energy: -24.805 where: short stacking energy: -24.805 Base-Backbone interact. energy: 0.220 local terms energy: -43.120483 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -128.894551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.894551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.894551 (E_RNA) where: Base-Base interactions energy: -63.764 where: short stacking energy: -63.386 Base-Backbone interact. energy: -0.174 local terms energy: -64.955966 where: bonds (distance) C4'-P energy: -10.142 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -117.341397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.341397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.341397 (E_RNA) where: Base-Base interactions energy: -52.747 where: short stacking energy: -52.747 Base-Backbone interact. energy: -0.062 local terms energy: -64.532939 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -105.654038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.654038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.654038 (E_RNA) where: Base-Base interactions energy: -45.846 where: short stacking energy: -45.846 Base-Backbone interact. energy: -0.096 local terms energy: -59.712522 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -8.130 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: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -100.346715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.346715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.346715 (E_RNA) where: Base-Base interactions energy: -45.324 where: short stacking energy: -45.324 Base-Backbone interact. energy: -0.004 local terms energy: -55.018284 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -9.547 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: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -96.602643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.602643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.602643 (E_RNA) where: Base-Base interactions energy: -49.273 where: short stacking energy: -43.741 Base-Backbone interact. energy: 0.671 local terms energy: -48.000762 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -93.937686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.937686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.937686 (E_RNA) where: Base-Base interactions energy: -45.229 where: short stacking energy: -41.697 Base-Backbone interact. energy: -0.231 local terms energy: -48.477484 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -8.974 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -6.677 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: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -87.718183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.718183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.718183 (E_RNA) where: Base-Base interactions energy: -39.656 where: short stacking energy: -39.656 Base-Backbone interact. energy: -0.001 local terms energy: -48.060798 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -78.819778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.819778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.819778 (E_RNA) where: Base-Base interactions energy: -27.383 where: short stacking energy: -26.129 Base-Backbone interact. energy: -0.143 local terms energy: -51.293624 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -74.884518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.884518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.884518 (E_RNA) where: Base-Base interactions energy: -20.407 where: short stacking energy: -20.407 Base-Backbone interact. energy: -0.143 local terms energy: -54.334030 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -11.071 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: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -73.123740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.123740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.123740 (E_RNA) where: Base-Base interactions energy: -27.137 where: short stacking energy: -26.447 Base-Backbone interact. energy: -1.456 local terms energy: -44.529917 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -128.500808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.500808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.500808 (E_RNA) where: Base-Base interactions energy: -67.105 where: short stacking energy: -58.375 Base-Backbone interact. energy: -0.086 local terms energy: -61.309874 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -13.622 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: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -131.089069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.089069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.089069 (E_RNA) where: Base-Base interactions energy: -65.474 where: short stacking energy: -64.337 Base-Backbone interact. energy: -1.364 local terms energy: -64.251133 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -8.282 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -21.090 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -112.831071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.831071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.831071 (E_RNA) where: Base-Base interactions energy: -46.974 where: short stacking energy: -46.974 Base-Backbone interact. energy: -0.602 local terms energy: -65.254575 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -101.203575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.203575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.203575 (E_RNA) where: Base-Base interactions energy: -46.380 where: short stacking energy: -45.378 Base-Backbone interact. energy: -0.072 local terms energy: -54.752255 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -90.563325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.563325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.563325 (E_RNA) where: Base-Base interactions energy: -39.435 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.089 local terms energy: -51.038860 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -8.041 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: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -89.572514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.572514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.572514 (E_RNA) where: Base-Base interactions energy: -33.612 where: short stacking energy: -31.335 Base-Backbone interact. energy: -0.044 local terms energy: -55.916210 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -81.464823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.464823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.464823 (E_RNA) where: Base-Base interactions energy: -28.758 where: short stacking energy: -28.758 Base-Backbone interact. energy: -0.067 local terms energy: -52.640343 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -82.703231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.703231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.703231 (E_RNA) where: Base-Base interactions energy: -30.936 where: short stacking energy: -30.103 Base-Backbone interact. energy: -0.465 local terms energy: -51.302526 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -10.241 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -6.279 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: 321 Temperature: 1.300000 Total energy: -71.130938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.130938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.130938 (E_RNA) where: Base-Base interactions energy: -20.681 where: short stacking energy: -20.681 Base-Backbone interact. energy: -0.002 local terms energy: -50.447859 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -83.059092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.059092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.059092 (E_RNA) where: Base-Base interactions energy: -40.866 where: short stacking energy: -40.866 Base-Backbone interact. energy: 0.406 local terms energy: -42.599770 where: bonds (distance) C4'-P energy: -4.305 bonds (distance) P-C4' energy: -10.402 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -140.254346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.254346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.254346 (E_RNA) where: Base-Base interactions energy: -66.958 where: short stacking energy: -66.958 Base-Backbone interact. energy: -0.000 local terms energy: -73.296297 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -116.291419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.291419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.291419 (E_RNA) where: Base-Base interactions energy: -54.467 where: short stacking energy: -54.467 Base-Backbone interact. energy: -0.001 local terms energy: -61.823207 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -4.128 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -104.591923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.591923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.591923 (E_RNA) where: Base-Base interactions energy: -41.475 where: short stacking energy: -36.540 Base-Backbone interact. energy: -0.182 local terms energy: -62.935654 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -8.688 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: 322 Temperature: 1.050000 Total energy: -101.831195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.831195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.831195 (E_RNA) where: Base-Base interactions energy: -40.397 where: short stacking energy: -40.397 Base-Backbone interact. energy: -0.084 local terms energy: -61.349743 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -90.073561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.073561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.073561 (E_RNA) where: Base-Base interactions energy: -33.012 where: short stacking energy: -31.702 Base-Backbone interact. energy: -0.861 local terms energy: -56.200427 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -91.538511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.538511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.538511 (E_RNA) where: Base-Base interactions energy: -38.426 where: short stacking energy: -38.426 Base-Backbone interact. energy: 0.245 local terms energy: -53.357748 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -4.393 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -80.111556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.111556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.111556 (E_RNA) where: Base-Base interactions energy: -30.253 where: short stacking energy: -29.487 Base-Backbone interact. energy: -0.123 local terms energy: -49.735161 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -78.414212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.414212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.414212 (E_RNA) where: Base-Base interactions energy: -33.662 where: short stacking energy: -33.662 Base-Backbone interact. energy: -0.421 local terms energy: -44.331492 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -4.357 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: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -72.212870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.212870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.212870 (E_RNA) where: Base-Base interactions energy: -32.352 where: short stacking energy: -31.130 Base-Backbone interact. energy: -0.006 local terms energy: -39.855396 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -6.775 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -72.969922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.969922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.969922 (E_RNA) where: Base-Base interactions energy: -32.411 where: short stacking energy: -31.749 Base-Backbone interact. energy: -0.451 local terms energy: -40.108177 where: bonds (distance) C4'-P energy: -4.624 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -107.718702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.718702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.718702 (E_RNA) where: Base-Base interactions energy: -52.318 where: short stacking energy: -51.389 Base-Backbone interact. energy: -0.027 local terms energy: -55.374050 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -110.572486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.572486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.572486 (E_RNA) where: Base-Base interactions energy: -49.675 where: short stacking energy: -49.675 Base-Backbone interact. energy: -0.001 local terms energy: -60.896412 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -11.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -113.187494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.187494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.187494 (E_RNA) where: Base-Base interactions energy: -49.003 where: short stacking energy: -49.003 Base-Backbone interact. energy: -0.104 local terms energy: -64.081427 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -102.547625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.547625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.547625 (E_RNA) where: Base-Base interactions energy: -46.736 where: short stacking energy: -46.736 Base-Backbone interact. energy: -0.219 local terms energy: -55.592631 where: bonds (distance) C4'-P energy: -10.309 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -9.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -89.978319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.978319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.978319 (E_RNA) where: Base-Base interactions energy: -30.445 where: short stacking energy: -30.288 Base-Backbone interact. energy: -0.254 local terms energy: -59.280056 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -88.727031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.727031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.727031 (E_RNA) where: Base-Base interactions energy: -36.292 where: short stacking energy: -35.794 Base-Backbone interact. energy: -0.140 local terms energy: -52.295884 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -83.479334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.479334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.479334 (E_RNA) where: Base-Base interactions energy: -36.552 where: short stacking energy: -30.952 Base-Backbone interact. energy: -0.364 local terms energy: -46.563094 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: 0.361 tors. eta vs tors. theta energy: -7.706 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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -76.129328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.129328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.129328 (E_RNA) where: Base-Base interactions energy: -29.317 where: short stacking energy: -29.317 Base-Backbone interact. energy: -0.080 local terms energy: -46.732241 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -81.713039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.713039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.713039 (E_RNA) where: Base-Base interactions energy: -25.003 where: short stacking energy: -25.003 Base-Backbone interact. energy: -0.224 local terms energy: -56.486126 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -71.310943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.310943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.310943 (E_RNA) where: Base-Base interactions energy: -27.659 where: short stacking energy: -27.659 Base-Backbone interact. energy: 0.976 local terms energy: -44.628001 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -6.655 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -3.095 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -122.903262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.903262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.903262 (E_RNA) where: Base-Base interactions energy: -57.937 where: short stacking energy: -56.790 Base-Backbone interact. energy: -0.063 local terms energy: -64.903231 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -15.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -118.218595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.218595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.218595 (E_RNA) where: Base-Base interactions energy: -57.901 where: short stacking energy: -57.820 Base-Backbone interact. energy: -0.060 local terms energy: -60.258081 where: bonds (distance) C4'-P energy: -8.126 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -12.331 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: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -106.668504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.668504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.668504 (E_RNA) where: Base-Base interactions energy: -50.038 where: short stacking energy: -50.038 Base-Backbone interact. energy: -0.089 local terms energy: -56.541654 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -10.826 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -10.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -101.395335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.395335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.395335 (E_RNA) where: Base-Base interactions energy: -43.292 where: short stacking energy: -42.831 Base-Backbone interact. energy: -0.005 local terms energy: -58.098282 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -10.167 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: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -98.149601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.149601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.149601 (E_RNA) where: Base-Base interactions energy: -44.299 where: short stacking energy: -37.965 Base-Backbone interact. energy: -0.002 local terms energy: -53.848729 where: bonds (distance) C4'-P energy: -5.634 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -96.294343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.294343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.294343 (E_RNA) where: Base-Base interactions energy: -44.108 where: short stacking energy: -44.108 Base-Backbone interact. energy: -0.432 local terms energy: -51.753935 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -76.528160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.528160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.528160 (E_RNA) where: Base-Base interactions energy: -29.801 where: short stacking energy: -26.674 Base-Backbone interact. energy: -0.197 local terms energy: -46.530128 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -4.502 tors. eta vs tors. theta energy: -2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -77.196562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.196562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.196562 (E_RNA) where: Base-Base interactions energy: -24.088 where: short stacking energy: -21.305 Base-Backbone interact. energy: -0.234 local terms energy: -52.874736 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -82.350598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.350598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.350598 (E_RNA) where: Base-Base interactions energy: -28.516 where: short stacking energy: -29.469 Base-Backbone interact. energy: -0.036 local terms energy: -53.798704 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -72.023791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.023791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.023791 (E_RNA) where: Base-Base interactions energy: -27.571 where: short stacking energy: -23.294 Base-Backbone interact. energy: -0.045 local terms energy: -44.407942 where: bonds (distance) C4'-P energy: -8.148 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -114.881199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.881199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.881199 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -53.111 Base-Backbone interact. energy: -0.090 local terms energy: -61.679537 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -9.472 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: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -101.397446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.397446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.397446 (E_RNA) where: Base-Base interactions energy: -45.818 where: short stacking energy: -45.818 Base-Backbone interact. energy: -0.036 local terms energy: -55.543464 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -118.132211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.132211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.132211 (E_RNA) where: Base-Base interactions energy: -49.974 where: short stacking energy: -49.974 Base-Backbone interact. energy: -0.000 local terms energy: -68.158350 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -109.494936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.494936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.494936 (E_RNA) where: Base-Base interactions energy: -48.694 where: short stacking energy: -44.506 Base-Backbone interact. energy: -0.005 local terms energy: -60.796051 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -91.710507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.710507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.710507 (E_RNA) where: Base-Base interactions energy: -41.142 where: short stacking energy: -39.407 Base-Backbone interact. energy: -0.160 local terms energy: -50.408298 where: bonds (distance) C4'-P energy: -9.497 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -7.429 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: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -87.921655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.921655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.921655 (E_RNA) where: Base-Base interactions energy: -42.257 where: short stacking energy: -42.257 Base-Backbone interact. energy: -0.102 local terms energy: -45.562330 where: bonds (distance) C4'-P energy: -6.559 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -9.562 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -9.270 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -86.621500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.621500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.621500 (E_RNA) where: Base-Base interactions energy: -37.417 where: short stacking energy: -37.417 Base-Backbone interact. energy: -0.267 local terms energy: -48.936859 where: bonds (distance) C4'-P energy: -8.669 bonds (distance) P-C4' energy: -11.464 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -86.882307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.882307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.882307 (E_RNA) where: Base-Base interactions energy: -35.119 where: short stacking energy: -35.119 Base-Backbone interact. energy: -0.204 local terms energy: -51.559553 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -3.472 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -73.527026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.527026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.527026 (E_RNA) where: Base-Base interactions energy: -21.163 where: short stacking energy: -21.163 Base-Backbone interact. energy: -0.725 local terms energy: -51.639462 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -84.161003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.161003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.161003 (E_RNA) where: Base-Base interactions energy: -39.220 where: short stacking energy: -39.220 Base-Backbone interact. energy: 1.144 local terms energy: -46.085289 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -10.061 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -6.493 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: 326 Temperature: 0.900000 Total energy: -112.777867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.777867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.777867 (E_RNA) where: Base-Base interactions energy: -46.599 where: short stacking energy: -46.599 Base-Backbone interact. energy: -0.000 local terms energy: -66.178133 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -122.102765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.102765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.102765 (E_RNA) where: Base-Base interactions energy: -58.175 where: short stacking energy: -58.175 Base-Backbone interact. energy: -0.003 local terms energy: -63.924795 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -129.429024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.429024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.429024 (E_RNA) where: Base-Base interactions energy: -67.308 where: short stacking energy: -53.121 Base-Backbone interact. energy: -1.330 local terms energy: -60.790981 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -9.346 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: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -92.410722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.410722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.410722 (E_RNA) where: Base-Base interactions energy: -37.155 where: short stacking energy: -37.155 Base-Backbone interact. energy: -0.065 local terms energy: -55.190943 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -103.384105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.384105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.384105 (E_RNA) where: Base-Base interactions energy: -43.154 where: short stacking energy: -43.154 Base-Backbone interact. energy: -0.100 local terms energy: -60.130283 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -80.658526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.658526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.658526 (E_RNA) where: Base-Base interactions energy: -30.403 where: short stacking energy: -23.898 Base-Backbone interact. energy: -0.079 local terms energy: -50.176513 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -89.591916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.591916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.591916 (E_RNA) where: Base-Base interactions energy: -35.015 where: short stacking energy: -35.015 Base-Backbone interact. energy: -0.121 local terms energy: -54.455710 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -71.064372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.064372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.064372 (E_RNA) where: Base-Base interactions energy: -27.621 where: short stacking energy: -27.621 Base-Backbone interact. energy: -0.030 local terms energy: -43.413800 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -7.723 flat angles C4'-P-C4' energy: -10.130 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -6.910 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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -80.300795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.300795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.300795 (E_RNA) where: Base-Base interactions energy: -30.980 where: short stacking energy: -22.873 Base-Backbone interact. energy: 0.902 local terms energy: -50.223576 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -9.539 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -77.927931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.927931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.927931 (E_RNA) where: Base-Base interactions energy: -31.135 where: short stacking energy: -29.577 Base-Backbone interact. energy: -0.056 local terms energy: -46.737144 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -2.773 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -120.580483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.580483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.580483 (E_RNA) where: Base-Base interactions energy: -57.274 where: short stacking energy: -57.274 Base-Backbone interact. energy: -0.056 local terms energy: -63.249738 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -11.705 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -110.663679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.663679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.663679 (E_RNA) where: Base-Base interactions energy: -44.779 where: short stacking energy: -44.879 Base-Backbone interact. energy: -0.784 local terms energy: -65.101456 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -11.609 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -111.298169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.298169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.298169 (E_RNA) where: Base-Base interactions energy: -57.292 where: short stacking energy: -52.213 Base-Backbone interact. energy: -0.148 local terms energy: -53.857817 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -107.446680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.446680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.446680 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -41.967 Base-Backbone interact. energy: -0.477 local terms energy: -61.416686 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -11.472 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: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -102.690843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.690843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.690843 (E_RNA) where: Base-Base interactions energy: -51.290 where: short stacking energy: -51.290 Base-Backbone interact. energy: 1.547 local terms energy: -52.947085 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -10.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -77.302822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.302822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.302822 (E_RNA) where: Base-Base interactions energy: -37.218 where: short stacking energy: -37.148 Base-Backbone interact. energy: -0.335 local terms energy: -39.749973 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -9.818 flat angles P-C4'-P energy: -3.230 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -87.076189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.076189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.076189 (E_RNA) where: Base-Base interactions energy: -39.279 where: short stacking energy: -32.612 Base-Backbone interact. energy: -0.321 local terms energy: -47.475837 where: bonds (distance) C4'-P energy: -7.767 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -82.782459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.782459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.782459 (E_RNA) where: Base-Base interactions energy: -33.191 where: short stacking energy: -33.191 Base-Backbone interact. energy: -0.121 local terms energy: -49.470262 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -10.241 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: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -69.934596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.934596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.934596 (E_RNA) where: Base-Base interactions energy: -22.678 where: short stacking energy: -21.327 Base-Backbone interact. energy: -0.061 local terms energy: -47.195384 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -6.703 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: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -77.562248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.562248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.562248 (E_RNA) where: Base-Base interactions energy: -27.298 where: short stacking energy: -27.298 Base-Backbone interact. energy: -0.172 local terms energy: -50.091491 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -5.462 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: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -136.792529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.792529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.792529 (E_RNA) where: Base-Base interactions energy: -71.763 where: short stacking energy: -71.553 Base-Backbone interact. energy: -0.001 local terms energy: -65.028652 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -119.135969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.135969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.135969 (E_RNA) where: Base-Base interactions energy: -55.463 where: short stacking energy: -55.463 Base-Backbone interact. energy: -0.088 local terms energy: -63.584717 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -114.029082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.029082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.029082 (E_RNA) where: Base-Base interactions energy: -51.530 where: short stacking energy: -48.093 Base-Backbone interact. energy: -0.036 local terms energy: -62.462917 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -13.880 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -106.942093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.942093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.942093 (E_RNA) where: Base-Base interactions energy: -51.219 where: short stacking energy: -48.137 Base-Backbone interact. energy: -0.294 local terms energy: -55.428616 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -10.704 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -98.588093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.588093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.588093 (E_RNA) where: Base-Base interactions energy: -41.620 where: short stacking energy: -41.620 Base-Backbone interact. energy: 0.104 local terms energy: -57.072022 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -89.993594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.993594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.993594 (E_RNA) where: Base-Base interactions energy: -35.026 where: short stacking energy: -32.550 Base-Backbone interact. energy: -0.000 local terms energy: -54.967384 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -8.159 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: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -85.019957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.019957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.019957 (E_RNA) where: Base-Base interactions energy: -34.680 where: short stacking energy: -34.680 Base-Backbone interact. energy: -0.102 local terms energy: -50.238507 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -80.026265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.026265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.026265 (E_RNA) where: Base-Base interactions energy: -25.306 where: short stacking energy: -23.416 Base-Backbone interact. energy: -0.025 local terms energy: -54.695775 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -4.744 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: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -79.644107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.644107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.644107 (E_RNA) where: Base-Base interactions energy: -30.045 where: short stacking energy: -30.045 Base-Backbone interact. energy: -0.583 local terms energy: -49.015815 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -10.023 flat angles P-C4'-P energy: -7.430 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: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -68.238700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.238700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.238700 (E_RNA) where: Base-Base interactions energy: -19.982 where: short stacking energy: -17.343 Base-Backbone interact. energy: -1.392 local terms energy: -46.865074 where: bonds (distance) C4'-P energy: -8.089 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -129.997605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.997605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.997605 (E_RNA) where: Base-Base interactions energy: -64.744 where: short stacking energy: -61.144 Base-Backbone interact. energy: -0.302 local terms energy: -64.951463 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -110.956464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.956464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.956464 (E_RNA) where: Base-Base interactions energy: -55.591 where: short stacking energy: -53.794 Base-Backbone interact. energy: -0.160 local terms energy: -55.204673 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -6.768 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -104.808222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.808222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.808222 (E_RNA) where: Base-Base interactions energy: -44.560 where: short stacking energy: -44.560 Base-Backbone interact. energy: -0.014 local terms energy: -60.233761 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -106.517069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.517069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.517069 (E_RNA) where: Base-Base interactions energy: -49.547 where: short stacking energy: -43.804 Base-Backbone interact. energy: -0.803 local terms energy: -56.167329 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -109.061791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.061791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.061791 (E_RNA) where: Base-Base interactions energy: -46.877 where: short stacking energy: -46.877 Base-Backbone interact. energy: -0.005 local terms energy: -62.178879 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -10.418 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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -104.222983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.222983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.222983 (E_RNA) where: Base-Base interactions energy: -49.596 where: short stacking energy: -49.529 Base-Backbone interact. energy: -0.787 local terms energy: -53.840782 where: bonds (distance) C4'-P energy: -7.394 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -78.567236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.567236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.567236 (E_RNA) where: Base-Base interactions energy: -33.541 where: short stacking energy: -30.876 Base-Backbone interact. energy: -0.744 local terms energy: -44.282553 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -6.761 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -93.176650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.176650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.176650 (E_RNA) where: Base-Base interactions energy: -45.830 where: short stacking energy: -43.929 Base-Backbone interact. energy: 0.404 local terms energy: -47.750076 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -10.613 flat angles C4'-P-C4' energy: -10.464 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -69.487981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.487981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.487981 (E_RNA) where: Base-Base interactions energy: -26.317 where: short stacking energy: -25.805 Base-Backbone interact. energy: -0.174 local terms energy: -42.997382 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -9.296 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -83.327196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.327196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.327196 (E_RNA) where: Base-Base interactions energy: -32.059 where: short stacking energy: -31.593 Base-Backbone interact. energy: -0.027 local terms energy: -51.241018 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -4.527 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: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -122.607205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.607205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.607205 (E_RNA) where: Base-Base interactions energy: -56.178 where: short stacking energy: -51.429 Base-Backbone interact. energy: -0.122 local terms energy: -66.306760 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -130.998753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.998753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.998753 (E_RNA) where: Base-Base interactions energy: -66.251 where: short stacking energy: -63.562 Base-Backbone interact. energy: -0.220 local terms energy: -64.527214 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -101.145929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.145929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.145929 (E_RNA) where: Base-Base interactions energy: -46.199 where: short stacking energy: -42.213 Base-Backbone interact. energy: -0.069 local terms energy: -54.877404 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -8.273 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: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -110.204705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204705 (E_RNA) where: Base-Base interactions energy: -52.500 where: short stacking energy: -51.082 Base-Backbone interact. energy: -0.038 local terms energy: -57.667390 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -79.731761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.731761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.731761 (E_RNA) where: Base-Base interactions energy: -33.933 where: short stacking energy: -33.933 Base-Backbone interact. energy: -0.819 local terms energy: -44.979142 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -10.975 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -91.706117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.706117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.706117 (E_RNA) where: Base-Base interactions energy: -38.057 where: short stacking energy: -37.292 Base-Backbone interact. energy: -0.703 local terms energy: -52.946109 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -10.832 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -86.394954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.394954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.394954 (E_RNA) where: Base-Base interactions energy: -36.420 where: short stacking energy: -36.096 Base-Backbone interact. energy: -0.190 local terms energy: -49.785613 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -76.337878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.337878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.337878 (E_RNA) where: Base-Base interactions energy: -27.896 where: short stacking energy: -27.896 Base-Backbone interact. energy: 0.170 local terms energy: -48.611232 where: bonds (distance) C4'-P energy: -8.668 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -76.096808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.096808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.096808 (E_RNA) where: Base-Base interactions energy: -29.576 where: short stacking energy: -26.917 Base-Backbone interact. energy: 0.329 local terms energy: -46.850291 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -71.108778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.108778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.108778 (E_RNA) where: Base-Base interactions energy: -25.226 where: short stacking energy: -25.226 Base-Backbone interact. energy: -0.025 local terms energy: -45.857936 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -2.724 tors. eta vs tors. theta energy: -5.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -125.365727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.365727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.365727 (E_RNA) where: Base-Base interactions energy: -58.845 where: short stacking energy: -58.845 Base-Backbone interact. energy: -0.074 local terms energy: -66.447120 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -112.076097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.076097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.076097 (E_RNA) where: Base-Base interactions energy: -51.620 where: short stacking energy: -51.620 Base-Backbone interact. energy: -0.048 local terms energy: -60.407642 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -14.018 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: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -114.115663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.115663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.115663 (E_RNA) where: Base-Base interactions energy: -54.764 where: short stacking energy: -50.608 Base-Backbone interact. energy: -0.334 local terms energy: -59.017586 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -95.081293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.081293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.081293 (E_RNA) where: Base-Base interactions energy: -39.075 where: short stacking energy: -37.604 Base-Backbone interact. energy: -0.100 local terms energy: -55.906535 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -10.727 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -100.698201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.698201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.698201 (E_RNA) where: Base-Base interactions energy: -44.009 where: short stacking energy: -40.403 Base-Backbone interact. energy: -0.238 local terms energy: -56.451232 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -91.147428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.147428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.147428 (E_RNA) where: Base-Base interactions energy: -30.700 where: short stacking energy: -29.761 Base-Backbone interact. energy: -0.219 local terms energy: -60.228921 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -11.015 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -87.613972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.613972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.613972 (E_RNA) where: Base-Base interactions energy: -31.619 where: short stacking energy: -31.619 Base-Backbone interact. energy: -0.813 local terms energy: -55.181973 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -86.780866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.780866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.780866 (E_RNA) where: Base-Base interactions energy: -41.800 where: short stacking energy: -41.800 Base-Backbone interact. energy: -0.316 local terms energy: -44.665358 where: bonds (distance) C4'-P energy: -7.793 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -9.673 flat angles P-C4'-P energy: -3.108 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -71.586036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.586036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.586036 (E_RNA) where: Base-Base interactions energy: -26.382 where: short stacking energy: -26.382 Base-Backbone interact. energy: -0.140 local terms energy: -45.063898 where: bonds (distance) C4'-P energy: -9.923 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -1.329 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -82.748649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.748649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.748649 (E_RNA) where: Base-Base interactions energy: -40.523 where: short stacking energy: -40.523 Base-Backbone interact. energy: -0.135 local terms energy: -42.091347 where: bonds (distance) C4'-P energy: -7.663 bonds (distance) P-C4' energy: -9.948 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -6.788 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -126.565367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.565367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.565367 (E_RNA) where: Base-Base interactions energy: -58.665 where: short stacking energy: -57.325 Base-Backbone interact. energy: -0.072 local terms energy: -67.828772 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -13.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -112.135599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.135599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.135599 (E_RNA) where: Base-Base interactions energy: -48.114 where: short stacking energy: -43.895 Base-Backbone interact. energy: -0.239 local terms energy: -63.782670 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -116.575631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.575631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.575631 (E_RNA) where: Base-Base interactions energy: -56.343 where: short stacking energy: -52.580 Base-Backbone interact. energy: -0.004 local terms energy: -60.228550 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -12.212 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: 332 Temperature: 1.050000 Total energy: -113.197940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.197940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.197940 (E_RNA) where: Base-Base interactions energy: -54.511 where: short stacking energy: -54.511 Base-Backbone interact. energy: -0.006 local terms energy: -58.680831 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -8.429 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: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -100.819062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.819062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.819062 (E_RNA) where: Base-Base interactions energy: -43.419 where: short stacking energy: -43.419 Base-Backbone interact. energy: -0.003 local terms energy: -57.397467 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -97.556298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.556298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.556298 (E_RNA) where: Base-Base interactions energy: -42.610 where: short stacking energy: -42.610 Base-Backbone interact. energy: -0.007 local terms energy: -54.939537 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -8.425 flat angles P-C4'-P energy: -8.734 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: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -81.114878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.114878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.114878 (E_RNA) where: Base-Base interactions energy: -32.221 where: short stacking energy: -29.132 Base-Backbone interact. energy: -0.041 local terms energy: -48.852459 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -9.917 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -84.829551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.829551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.829551 (E_RNA) where: Base-Base interactions energy: -38.682 where: short stacking energy: -35.667 Base-Backbone interact. energy: -0.200 local terms energy: -45.948049 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -74.863179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.863179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.863179 (E_RNA) where: Base-Base interactions energy: -17.699 where: short stacking energy: -17.638 Base-Backbone interact. energy: -0.121 local terms energy: -57.042432 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -73.433399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.433399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.433399 (E_RNA) where: Base-Base interactions energy: -35.603 where: short stacking energy: -32.241 Base-Backbone interact. energy: -0.162 local terms energy: -37.668317 where: bonds (distance) C4'-P energy: -7.548 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: 1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -111.435410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.435410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.435410 (E_RNA) where: Base-Base interactions energy: -46.232 where: short stacking energy: -46.232 Base-Backbone interact. energy: -0.007 local terms energy: -65.196163 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -9.700 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: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -113.146780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.146780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.146780 (E_RNA) where: Base-Base interactions energy: -56.265 where: short stacking energy: -56.265 Base-Backbone interact. energy: -0.095 local terms energy: -56.786878 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -10.407 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -110.338918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.338918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.338918 (E_RNA) where: Base-Base interactions energy: -53.334 where: short stacking energy: -53.041 Base-Backbone interact. energy: -0.000 local terms energy: -57.004873 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -108.402895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.402895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.402895 (E_RNA) where: Base-Base interactions energy: -47.129 where: short stacking energy: -45.041 Base-Backbone interact. energy: -0.020 local terms energy: -61.253920 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -105.022880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.022880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.022880 (E_RNA) where: Base-Base interactions energy: -47.975 where: short stacking energy: -47.975 Base-Backbone interact. energy: -0.144 local terms energy: -56.904147 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -8.153 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -91.041652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.041652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.041652 (E_RNA) where: Base-Base interactions energy: -38.640 where: short stacking energy: -38.840 Base-Backbone interact. energy: -0.459 local terms energy: -51.942789 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -90.074698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.074698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.074698 (E_RNA) where: Base-Base interactions energy: -32.298 where: short stacking energy: -32.298 Base-Backbone interact. energy: -0.115 local terms energy: -57.662169 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -85.864743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.864743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.864743 (E_RNA) where: Base-Base interactions energy: -38.023 where: short stacking energy: -38.023 Base-Backbone interact. energy: -0.058 local terms energy: -47.783845 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -3.674 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -83.548359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.548359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.548359 (E_RNA) where: Base-Base interactions energy: -34.722 where: short stacking energy: -33.567 Base-Backbone interact. energy: -0.810 local terms energy: -48.015611 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -73.039207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.039207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.039207 (E_RNA) where: Base-Base interactions energy: -20.173 where: short stacking energy: -20.288 Base-Backbone interact. energy: -0.378 local terms energy: -52.487544 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -126.658102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.658102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.658102 (E_RNA) where: Base-Base interactions energy: -59.404 where: short stacking energy: -59.404 Base-Backbone interact. energy: -0.114 local terms energy: -67.139957 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -120.028262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.028262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.028262 (E_RNA) where: Base-Base interactions energy: -58.900 where: short stacking energy: -58.900 Base-Backbone interact. energy: -0.000 local terms energy: -61.128240 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -9.995 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -105.529408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.529408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.529408 (E_RNA) where: Base-Base interactions energy: -44.876 where: short stacking energy: -44.876 Base-Backbone interact. energy: -0.093 local terms energy: -60.561266 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -113.816641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.816641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.816641 (E_RNA) where: Base-Base interactions energy: -49.921 where: short stacking energy: -45.762 Base-Backbone interact. energy: -0.029 local terms energy: -63.866682 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -99.293726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.293726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.293726 (E_RNA) where: Base-Base interactions energy: -37.090 where: short stacking energy: -37.090 Base-Backbone interact. energy: -0.073 local terms energy: -62.131206 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -87.615377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.615377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.615377 (E_RNA) where: Base-Base interactions energy: -37.532 where: short stacking energy: -34.423 Base-Backbone interact. energy: -0.483 local terms energy: -49.600656 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -77.812597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.812597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.812597 (E_RNA) where: Base-Base interactions energy: -31.839 where: short stacking energy: -30.537 Base-Backbone interact. energy: -0.138 local terms energy: -45.835256 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -9.424 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: 0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -78.627950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.627950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.627950 (E_RNA) where: Base-Base interactions energy: -23.920 where: short stacking energy: -23.920 Base-Backbone interact. energy: -0.007 local terms energy: -54.701233 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -81.746674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.746674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.746674 (E_RNA) where: Base-Base interactions energy: -31.239 where: short stacking energy: -31.239 Base-Backbone interact. energy: -0.566 local terms energy: -49.941411 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -8.265 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -64.020120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.020120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.020120 (E_RNA) where: Base-Base interactions energy: -20.023 where: short stacking energy: -20.023 Base-Backbone interact. energy: -0.165 local terms energy: -43.831771 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -10.677 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: 2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -125.952786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.952786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.952786 (E_RNA) where: Base-Base interactions energy: -62.488 where: short stacking energy: -49.937 Base-Backbone interact. energy: -0.056 local terms energy: -63.409684 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -11.907 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -118.586004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.586004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.586004 (E_RNA) where: Base-Base interactions energy: -53.846 where: short stacking energy: -53.846 Base-Backbone interact. energy: -0.234 local terms energy: -64.506172 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -123.362929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.362929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.362929 (E_RNA) where: Base-Base interactions energy: -57.506 where: short stacking energy: -57.506 Base-Backbone interact. energy: -0.425 local terms energy: -65.431642 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -11.792 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: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -110.243838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.243838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.243838 (E_RNA) where: Base-Base interactions energy: -54.253 where: short stacking energy: -49.777 Base-Backbone interact. energy: -0.025 local terms energy: -55.965126 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -90.671861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.671861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.671861 (E_RNA) where: Base-Base interactions energy: -43.275 where: short stacking energy: -43.275 Base-Backbone interact. energy: -0.049 local terms energy: -47.347938 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -5.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -83.023132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.023132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.023132 (E_RNA) where: Base-Base interactions energy: -26.247 where: short stacking energy: -26.061 Base-Backbone interact. energy: -0.210 local terms energy: -56.566001 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -77.581937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.581937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.581937 (E_RNA) where: Base-Base interactions energy: -29.569 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.056 local terms energy: -47.956854 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -8.728 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -80.709925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.709925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.709925 (E_RNA) where: Base-Base interactions energy: -36.296 where: short stacking energy: -36.296 Base-Backbone interact. energy: -0.120 local terms energy: -44.294421 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -10.350 flat angles C4'-P-C4' energy: -5.848 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -7.818 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: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -71.344142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.344142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.344142 (E_RNA) where: Base-Base interactions energy: -24.964 where: short stacking energy: -24.964 Base-Backbone interact. energy: -0.100 local terms energy: -46.279686 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -77.603424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.603424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.603424 (E_RNA) where: Base-Base interactions energy: -26.515 where: short stacking energy: -26.715 Base-Backbone interact. energy: 0.903 local terms energy: -51.991294 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -143.499362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.499362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.499362 (E_RNA) where: Base-Base interactions energy: -68.490 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.247 local terms energy: -74.762222 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -121.099442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.099442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.099442 (E_RNA) where: Base-Base interactions energy: -55.600 where: short stacking energy: -54.496 Base-Backbone interact. energy: -0.135 local terms energy: -65.364663 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -13.757 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -115.332892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.332892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.332892 (E_RNA) where: Base-Base interactions energy: -58.503 where: short stacking energy: -55.373 Base-Backbone interact. energy: -0.082 local terms energy: -56.747502 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -116.103500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.103500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.103500 (E_RNA) where: Base-Base interactions energy: -56.008 where: short stacking energy: -54.709 Base-Backbone interact. energy: -0.105 local terms energy: -59.990346 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -86.981387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.981387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.981387 (E_RNA) where: Base-Base interactions energy: -32.808 where: short stacking energy: -31.754 Base-Backbone interact. energy: -0.333 local terms energy: -53.840701 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -9.358 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -95.102995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.102995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.102995 (E_RNA) where: Base-Base interactions energy: -42.145 where: short stacking energy: -40.288 Base-Backbone interact. energy: -0.070 local terms energy: -52.888193 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -91.038612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.038612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.038612 (E_RNA) where: Base-Base interactions energy: -36.071 where: short stacking energy: -36.071 Base-Backbone interact. energy: -0.121 local terms energy: -54.846254 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -79.768671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.768671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.768671 (E_RNA) where: Base-Base interactions energy: -40.356 where: short stacking energy: -36.830 Base-Backbone interact. energy: -0.009 local terms energy: -39.403851 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -10.270 flat angles C4'-P-C4' energy: -2.873 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -70.841080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.841080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.841080 (E_RNA) where: Base-Base interactions energy: -23.740 where: short stacking energy: -23.740 Base-Backbone interact. energy: 0.380 local terms energy: -47.480420 where: bonds (distance) C4'-P energy: -10.015 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -0.943 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -66.136471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.136471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.136471 (E_RNA) where: Base-Base interactions energy: -21.240 where: short stacking energy: -21.240 Base-Backbone interact. energy: -0.611 local terms energy: -44.285311 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -9.464 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: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -120.743819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.743819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.743819 (E_RNA) where: Base-Base interactions energy: -53.780 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.002 local terms energy: -66.961821 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -110.745547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.745547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.745547 (E_RNA) where: Base-Base interactions energy: -51.211 where: short stacking energy: -47.567 Base-Backbone interact. energy: -0.211 local terms energy: -59.323399 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -12.312 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: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -108.119124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.119124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.119124 (E_RNA) where: Base-Base interactions energy: -44.600 where: short stacking energy: -44.600 Base-Backbone interact. energy: -0.021 local terms energy: -63.498905 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -12.541 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: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -101.347090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.347090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.347090 (E_RNA) where: Base-Base interactions energy: -47.538 where: short stacking energy: -47.453 Base-Backbone interact. energy: -0.180 local terms energy: -53.628638 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -9.228 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: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -96.110003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.110003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.110003 (E_RNA) where: Base-Base interactions energy: -41.384 where: short stacking energy: -40.615 Base-Backbone interact. energy: -0.058 local terms energy: -54.667991 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -94.174233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.174233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.174233 (E_RNA) where: Base-Base interactions energy: -44.361 where: short stacking energy: -44.361 Base-Backbone interact. energy: -0.184 local terms energy: -49.629590 where: bonds (distance) C4'-P energy: -10.213 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -84.311053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.311053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.311053 (E_RNA) where: Base-Base interactions energy: -45.570 where: short stacking energy: -44.181 Base-Backbone interact. energy: 0.540 local terms energy: -39.281589 where: bonds (distance) C4'-P energy: -5.770 bonds (distance) P-C4' energy: -11.021 flat angles C4'-P-C4' energy: -10.314 flat angles P-C4'-P energy: -3.654 tors. eta vs tors. theta energy: -8.522 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: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -78.286416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.286416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.286416 (E_RNA) where: Base-Base interactions energy: -28.981 where: short stacking energy: -28.981 Base-Backbone interact. energy: -0.011 local terms energy: -49.295005 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -71.350829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.350829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.350829 (E_RNA) where: Base-Base interactions energy: -34.013 where: short stacking energy: -33.962 Base-Backbone interact. energy: 0.008 local terms energy: -37.345608 where: bonds (distance) C4'-P energy: -5.842 bonds (distance) P-C4' energy: -10.087 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -75.533696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.533696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.533696 (E_RNA) where: Base-Base interactions energy: -25.898 where: short stacking energy: -25.898 Base-Backbone interact. energy: -0.131 local terms energy: -49.505099 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -5.445 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: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -125.461067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.461067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.461067 (E_RNA) where: Base-Base interactions energy: -57.236 where: short stacking energy: -57.236 Base-Backbone interact. energy: -0.003 local terms energy: -68.221886 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -118.372299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.372299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.372299 (E_RNA) where: Base-Base interactions energy: -57.455 where: short stacking energy: -57.455 Base-Backbone interact. energy: -0.002 local terms energy: -60.915216 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -10.155 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -13.147 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: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -115.938497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.938497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.938497 (E_RNA) where: Base-Base interactions energy: -53.329 where: short stacking energy: -53.178 Base-Backbone interact. energy: -0.176 local terms energy: -62.434234 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -97.043794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.043794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.043794 (E_RNA) where: Base-Base interactions energy: -46.479 where: short stacking energy: -45.368 Base-Backbone interact. energy: -0.064 local terms energy: -50.500497 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -92.819172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.819172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.819172 (E_RNA) where: Base-Base interactions energy: -40.599 where: short stacking energy: -32.608 Base-Backbone interact. energy: -0.143 local terms energy: -52.077426 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -92.180759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.180759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.180759 (E_RNA) where: Base-Base interactions energy: -43.727 where: short stacking energy: -37.354 Base-Backbone interact. energy: -0.349 local terms energy: -48.104783 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -5.057 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: 338 Temperature: 1.200000 Total energy: -88.868956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.868956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.868956 (E_RNA) where: Base-Base interactions energy: -40.613 where: short stacking energy: -40.613 Base-Backbone interact. energy: -0.414 local terms energy: -47.841079 where: bonds (distance) C4'-P energy: -9.211 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -5.762 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -79.541093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.541093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.541093 (E_RNA) where: Base-Base interactions energy: -30.184 where: short stacking energy: -30.184 Base-Backbone interact. energy: -0.152 local terms energy: -49.205328 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -82.669924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.669924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.669924 (E_RNA) where: Base-Base interactions energy: -27.395 where: short stacking energy: -27.395 Base-Backbone interact. energy: -0.087 local terms energy: -55.188172 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -72.285954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.285954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.285954 (E_RNA) where: Base-Base interactions energy: -23.294 where: short stacking energy: -21.521 Base-Backbone interact. energy: -0.595 local terms energy: -48.396694 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -9.950 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -134.915059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.915059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.915059 (E_RNA) where: Base-Base interactions energy: -61.794 where: short stacking energy: -61.794 Base-Backbone interact. energy: -0.000 local terms energy: -73.120560 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -124.120284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.120284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.120284 (E_RNA) where: Base-Base interactions energy: -52.029 where: short stacking energy: -52.029 Base-Backbone interact. energy: -0.287 local terms energy: -71.804476 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -96.782864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.782864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.782864 (E_RNA) where: Base-Base interactions energy: -42.557 where: short stacking energy: -42.557 Base-Backbone interact. energy: 0.131 local terms energy: -54.357418 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -10.769 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: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -94.210063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.210063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.210063 (E_RNA) where: Base-Base interactions energy: -36.938 where: short stacking energy: -36.938 Base-Backbone interact. energy: -0.384 local terms energy: -56.888079 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -100.151485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.151485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.151485 (E_RNA) where: Base-Base interactions energy: -42.435 where: short stacking energy: -42.435 Base-Backbone interact. energy: -0.002 local terms energy: -57.715272 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -93.426913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.426913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.426913 (E_RNA) where: Base-Base interactions energy: -38.538 where: short stacking energy: -37.896 Base-Backbone interact. energy: -0.263 local terms energy: -54.626264 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -3.768 tors. eta vs tors. theta energy: -8.709 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -81.221563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.221563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.221563 (E_RNA) where: Base-Base interactions energy: -25.972 where: short stacking energy: -25.226 Base-Backbone interact. energy: -0.206 local terms energy: -55.043581 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -84.457004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.457004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.457004 (E_RNA) where: Base-Base interactions energy: -30.477 where: short stacking energy: -30.360 Base-Backbone interact. energy: -0.142 local terms energy: -53.837762 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -75.272524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.272524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.272524 (E_RNA) where: Base-Base interactions energy: -32.577 where: short stacking energy: -31.221 Base-Backbone interact. energy: -0.120 local terms energy: -42.574761 where: bonds (distance) C4'-P energy: -9.066 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -68.937117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.937117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.937117 (E_RNA) where: Base-Base interactions energy: -30.339 where: short stacking energy: -28.667 Base-Backbone interact. energy: -0.545 local terms energy: -38.053665 where: bonds (distance) C4'-P energy: -5.979 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: 0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -121.668380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.668380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.668380 (E_RNA) where: Base-Base interactions energy: -56.636 where: short stacking energy: -55.273 Base-Backbone interact. energy: -0.068 local terms energy: -64.964849 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -9.884 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: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -109.413359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.413359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.413359 (E_RNA) where: Base-Base interactions energy: -43.844 where: short stacking energy: -43.615 Base-Backbone interact. energy: -0.250 local terms energy: -65.318814 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -11.960 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: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -112.379561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.379561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.379561 (E_RNA) where: Base-Base interactions energy: -44.711 where: short stacking energy: -44.711 Base-Backbone interact. energy: -0.058 local terms energy: -67.610236 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -10.902 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -102.007022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.007022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.007022 (E_RNA) where: Base-Base interactions energy: -48.802 where: short stacking energy: -48.802 Base-Backbone interact. energy: -0.021 local terms energy: -53.184402 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -97.132012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.132012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.132012 (E_RNA) where: Base-Base interactions energy: -36.792 where: short stacking energy: -36.792 Base-Backbone interact. energy: -0.018 local terms energy: -60.321771 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -100.348062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.348062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.348062 (E_RNA) where: Base-Base interactions energy: -46.831 where: short stacking energy: -46.831 Base-Backbone interact. energy: -0.003 local terms energy: -53.514347 where: bonds (distance) C4'-P energy: -9.328 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -82.727532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.727532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.727532 (E_RNA) where: Base-Base interactions energy: -32.254 where: short stacking energy: -32.254 Base-Backbone interact. energy: -0.101 local terms energy: -50.372839 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -93.199403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.199403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.199403 (E_RNA) where: Base-Base interactions energy: -37.619 where: short stacking energy: -37.089 Base-Backbone interact. energy: 0.313 local terms energy: -55.893782 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -70.163080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.163080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.163080 (E_RNA) where: Base-Base interactions energy: -30.149 where: short stacking energy: -26.526 Base-Backbone interact. energy: -0.998 local terms energy: -39.015127 where: bonds (distance) C4'-P energy: -9.670 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -3.223 tors. eta vs tors. theta energy: -0.585 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: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -70.446685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.446685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.446685 (E_RNA) where: Base-Base interactions energy: -31.298 where: short stacking energy: -31.298 Base-Backbone interact. energy: 0.195 local terms energy: -39.343834 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -5.254 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -3.315 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: 341 Temperature: 0.900000 Total energy: -131.224844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.224844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.224844 (E_RNA) where: Base-Base interactions energy: -61.457 where: short stacking energy: -59.267 Base-Backbone interact. energy: -0.000 local terms energy: -69.767373 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -14.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -126.640740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.640740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.640740 (E_RNA) where: Base-Base interactions energy: -60.636 where: short stacking energy: -59.475 Base-Backbone interact. energy: -0.717 local terms energy: -65.287576 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -14.546 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: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -109.900436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.900436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.900436 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -45.553 Base-Backbone interact. energy: -0.101 local terms energy: -64.246366 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -14.857 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -100.183415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.183415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.183415 (E_RNA) where: Base-Base interactions energy: -42.248 where: short stacking energy: -40.669 Base-Backbone interact. energy: -0.054 local terms energy: -57.881454 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -7.845 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: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -100.203054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.203054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.203054 (E_RNA) where: Base-Base interactions energy: -39.066 where: short stacking energy: -39.066 Base-Backbone interact. energy: -0.079 local terms energy: -61.058209 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -102.812587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.812587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.812587 (E_RNA) where: Base-Base interactions energy: -48.331 where: short stacking energy: -41.784 Base-Backbone interact. energy: -0.152 local terms energy: -54.329890 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -93.679051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.679051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.679051 (E_RNA) where: Base-Base interactions energy: -38.917 where: short stacking energy: -34.730 Base-Backbone interact. energy: -1.015 local terms energy: -53.747848 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -81.316918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.316918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.316918 (E_RNA) where: Base-Base interactions energy: -29.235 where: short stacking energy: -29.235 Base-Backbone interact. energy: -0.008 local terms energy: -52.073832 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -75.621114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.621114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.621114 (E_RNA) where: Base-Base interactions energy: -27.465 where: short stacking energy: -27.465 Base-Backbone interact. energy: -0.462 local terms energy: -47.693701 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: 3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -70.811987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.811987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.811987 (E_RNA) where: Base-Base interactions energy: -25.496 where: short stacking energy: -23.534 Base-Backbone interact. energy: -0.618 local terms energy: -44.697561 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -1.476 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -125.187294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.187294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.187294 (E_RNA) where: Base-Base interactions energy: -57.592 where: short stacking energy: -57.592 Base-Backbone interact. energy: -0.423 local terms energy: -67.172356 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -12.203 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -116.262011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.262011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.262011 (E_RNA) where: Base-Base interactions energy: -53.730 where: short stacking energy: -53.730 Base-Backbone interact. energy: -0.001 local terms energy: -62.530409 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -12.252 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -108.353127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.353127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.353127 (E_RNA) where: Base-Base interactions energy: -49.767 where: short stacking energy: -48.350 Base-Backbone interact. energy: -0.154 local terms energy: -58.432895 where: bonds (distance) C4'-P energy: -7.725 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -91.652802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.652802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.652802 (E_RNA) where: Base-Base interactions energy: -33.968 where: short stacking energy: -33.968 Base-Backbone interact. energy: -0.033 local terms energy: -57.651690 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -92.606841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.606841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.606841 (E_RNA) where: Base-Base interactions energy: -40.146 where: short stacking energy: -37.745 Base-Backbone interact. energy: -0.696 local terms energy: -51.765362 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -4.004 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -92.776884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.776884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.776884 (E_RNA) where: Base-Base interactions energy: -40.249 where: short stacking energy: -39.160 Base-Backbone interact. energy: -0.057 local terms energy: -52.470789 where: bonds (distance) C4'-P energy: -6.615 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -107.001632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.001632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.001632 (E_RNA) where: Base-Base interactions energy: -56.464 where: short stacking energy: -52.315 Base-Backbone interact. energy: -0.007 local terms energy: -50.529705 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -11.477 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -89.732214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.732214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.732214 (E_RNA) where: Base-Base interactions energy: -35.693 where: short stacking energy: -35.693 Base-Backbone interact. energy: -0.080 local terms energy: -53.959589 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -11.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -84.068313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.068313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.068313 (E_RNA) where: Base-Base interactions energy: -32.082 where: short stacking energy: -32.019 Base-Backbone interact. energy: -0.014 local terms energy: -51.972540 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -1.049 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -67.793308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.793308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.793308 (E_RNA) where: Base-Base interactions energy: -25.918 where: short stacking energy: -24.932 Base-Backbone interact. energy: 0.867 local terms energy: -42.742625 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: 1.854 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: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -119.020176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.020176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.020176 (E_RNA) where: Base-Base interactions energy: -55.416 where: short stacking energy: -50.555 Base-Backbone interact. energy: -0.007 local terms energy: -63.597038 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -9.383 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -109.509809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.509809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.509809 (E_RNA) where: Base-Base interactions energy: -50.378 where: short stacking energy: -50.378 Base-Backbone interact. energy: 1.306 local terms energy: -60.437300 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -114.316317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.316317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.316317 (E_RNA) where: Base-Base interactions energy: -55.641 where: short stacking energy: -55.641 Base-Backbone interact. energy: -0.000 local terms energy: -58.675464 where: bonds (distance) C4'-P energy: -9.452 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -95.569765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.569765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.569765 (E_RNA) where: Base-Base interactions energy: -40.732 where: short stacking energy: -37.610 Base-Backbone interact. energy: -1.104 local terms energy: -53.733692 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -92.099612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.099612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.099612 (E_RNA) where: Base-Base interactions energy: -41.677 where: short stacking energy: -41.677 Base-Backbone interact. energy: -0.090 local terms energy: -50.332769 where: bonds (distance) C4'-P energy: -8.773 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -7.586 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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -100.121562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.121562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.121562 (E_RNA) where: Base-Base interactions energy: -44.850 where: short stacking energy: -41.876 Base-Backbone interact. energy: -0.231 local terms energy: -55.040410 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -9.019 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: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -83.986749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.986749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.986749 (E_RNA) where: Base-Base interactions energy: -33.701 where: short stacking energy: -33.035 Base-Backbone interact. energy: -0.106 local terms energy: -50.179909 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -84.178298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.178298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.178298 (E_RNA) where: Base-Base interactions energy: -40.126 where: short stacking energy: -35.342 Base-Backbone interact. energy: -0.932 local terms energy: -43.120630 where: bonds (distance) C4'-P energy: -7.415 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -89.548228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.548228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.548228 (E_RNA) where: Base-Base interactions energy: -33.137 where: short stacking energy: -33.137 Base-Backbone interact. energy: -0.386 local terms energy: -56.025312 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -1.102 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -77.838124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.838124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.838124 (E_RNA) where: Base-Base interactions energy: -34.258 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.147 local terms energy: -43.432667 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -9.488 flat angles P-C4'-P energy: -2.253 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -120.460962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.460962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.460962 (E_RNA) where: Base-Base interactions energy: -53.325 where: short stacking energy: -53.325 Base-Backbone interact. energy: -0.003 local terms energy: -67.133655 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -114.478666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.478666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.478666 (E_RNA) where: Base-Base interactions energy: -49.824 where: short stacking energy: -49.824 Base-Backbone interact. energy: -0.134 local terms energy: -64.520149 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -11.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -98.192690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.192690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.192690 (E_RNA) where: Base-Base interactions energy: -44.995 where: short stacking energy: -44.804 Base-Backbone interact. energy: -0.344 local terms energy: -52.853604 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -99.475182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.475182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.475182 (E_RNA) where: Base-Base interactions energy: -45.936 where: short stacking energy: -42.653 Base-Backbone interact. energy: -0.005 local terms energy: -53.534806 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -10.238 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -97.203162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.203162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.203162 (E_RNA) where: Base-Base interactions energy: -45.659 where: short stacking energy: -41.036 Base-Backbone interact. energy: -0.078 local terms energy: -51.465941 where: bonds (distance) C4'-P energy: -9.468 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -9.947 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -96.613319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.613319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.613319 (E_RNA) where: Base-Base interactions energy: -42.480 where: short stacking energy: -42.480 Base-Backbone interact. energy: -0.257 local terms energy: -53.876977 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -92.894700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.894700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.894700 (E_RNA) where: Base-Base interactions energy: -40.991 where: short stacking energy: -40.991 Base-Backbone interact. energy: -0.018 local terms energy: -51.885307 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -81.804345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.804345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.804345 (E_RNA) where: Base-Base interactions energy: -31.793 where: short stacking energy: -31.793 Base-Backbone interact. energy: -0.020 local terms energy: -49.991482 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -9.526 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -78.057668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.057668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.057668 (E_RNA) where: Base-Base interactions energy: -33.267 where: short stacking energy: -33.267 Base-Backbone interact. energy: -0.042 local terms energy: -44.748850 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -2.072 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -67.488963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.488963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.488963 (E_RNA) where: Base-Base interactions energy: -27.044 where: short stacking energy: -21.463 Base-Backbone interact. energy: 1.499 local terms energy: -41.943902 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -7.729 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -125.628685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.628685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.628685 (E_RNA) where: Base-Base interactions energy: -62.301 where: short stacking energy: -56.706 Base-Backbone interact. energy: -0.032 local terms energy: -63.295267 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -116.355213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.355213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.355213 (E_RNA) where: Base-Base interactions energy: -53.182 where: short stacking energy: -53.182 Base-Backbone interact. energy: -0.004 local terms energy: -63.169418 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -105.530324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.530324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.530324 (E_RNA) where: Base-Base interactions energy: -52.086 where: short stacking energy: -44.496 Base-Backbone interact. energy: -0.342 local terms energy: -53.102105 where: bonds (distance) C4'-P energy: -9.447 bonds (distance) P-C4' energy: -9.499 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -102.482834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.482834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.482834 (E_RNA) where: Base-Base interactions energy: -40.649 where: short stacking energy: -42.304 Base-Backbone interact. energy: -0.135 local terms energy: -61.699350 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -9.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -78.467621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.467621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.467621 (E_RNA) where: Base-Base interactions energy: -32.198 where: short stacking energy: -31.893 Base-Backbone interact. energy: -0.930 local terms energy: -45.339144 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -9.130 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: 0.128 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: 345 Temperature: 1.150000 Total energy: -84.822265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.822265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.822265 (E_RNA) where: Base-Base interactions energy: -33.703 where: short stacking energy: -33.703 Base-Backbone interact. energy: -0.097 local terms energy: -51.022188 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -10.301 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -76.617862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.617862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.617862 (E_RNA) where: Base-Base interactions energy: -26.750 where: short stacking energy: -26.430 Base-Backbone interact. energy: -0.054 local terms energy: -49.814360 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -5.141 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -75.846642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.846642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.846642 (E_RNA) where: Base-Base interactions energy: -33.403 where: short stacking energy: -28.791 Base-Backbone interact. energy: -0.043 local terms energy: -42.401169 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -68.475291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.475291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.475291 (E_RNA) where: Base-Base interactions energy: -24.959 where: short stacking energy: -24.959 Base-Backbone interact. energy: 0.050 local terms energy: -43.566692 where: bonds (distance) C4'-P energy: -9.072 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -77.338919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.338919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.338919 (E_RNA) where: Base-Base interactions energy: -36.925 where: short stacking energy: -35.404 Base-Backbone interact. energy: -0.404 local terms energy: -40.009350 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -0.949 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: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -106.837438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.837438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.837438 (E_RNA) where: Base-Base interactions energy: -44.393 where: short stacking energy: -44.393 Base-Backbone interact. energy: -0.012 local terms energy: -62.432516 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -8.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -115.195356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.195356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.195356 (E_RNA) where: Base-Base interactions energy: -51.455 where: short stacking energy: -51.455 Base-Backbone interact. energy: -0.019 local terms energy: -63.721670 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -12.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -104.144074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.144074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.144074 (E_RNA) where: Base-Base interactions energy: -51.631 where: short stacking energy: -51.631 Base-Backbone interact. energy: -0.195 local terms energy: -52.317601 where: bonds (distance) C4'-P energy: -7.875 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -12.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -118.413622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.413622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.413622 (E_RNA) where: Base-Base interactions energy: -60.881 where: short stacking energy: -44.824 Base-Backbone interact. energy: -0.563 local terms energy: -56.969175 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -87.634362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.634362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.634362 (E_RNA) where: Base-Base interactions energy: -37.121 where: short stacking energy: -32.758 Base-Backbone interact. energy: -0.044 local terms energy: -50.469574 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -9.775 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -91.663975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.663975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.663975 (E_RNA) where: Base-Base interactions energy: -46.184 where: short stacking energy: -44.788 Base-Backbone interact. energy: -0.099 local terms energy: -45.381132 where: bonds (distance) C4'-P energy: -9.628 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -6.795 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -9.039 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: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -83.399362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.399362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.399362 (E_RNA) where: Base-Base interactions energy: -31.664 where: short stacking energy: -31.167 Base-Backbone interact. energy: -0.050 local terms energy: -51.685799 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -72.574022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.574022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.574022 (E_RNA) where: Base-Base interactions energy: -28.303 where: short stacking energy: -28.303 Base-Backbone interact. energy: -0.117 local terms energy: -44.153872 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -6.842 flat angles P-C4'-P energy: -8.196 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: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -66.872555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.872555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.872555 (E_RNA) where: Base-Base interactions energy: -30.812 where: short stacking energy: -30.602 Base-Backbone interact. energy: -0.119 local terms energy: -35.941588 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -4.965 flat angles P-C4'-P energy: -7.078 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: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -73.165751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.165751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.165751 (E_RNA) where: Base-Base interactions energy: -29.248 where: short stacking energy: -29.248 Base-Backbone interact. energy: -0.093 local terms energy: -43.823972 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -11.254 flat angles C4'-P-C4' energy: -9.816 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -4.384 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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -120.374697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.374697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.374697 (E_RNA) where: Base-Base interactions energy: -55.457 where: short stacking energy: -55.457 Base-Backbone interact. energy: -0.083 local terms energy: -64.834622 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -13.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -124.511273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.511273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.511273 (E_RNA) where: Base-Base interactions energy: -55.760 where: short stacking energy: -55.760 Base-Backbone interact. energy: -0.120 local terms energy: -68.632052 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -109.598501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.598501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.598501 (E_RNA) where: Base-Base interactions energy: -49.349 where: short stacking energy: -47.525 Base-Backbone interact. energy: -0.100 local terms energy: -60.148686 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -11.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -99.288088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.288088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.288088 (E_RNA) where: Base-Base interactions energy: -38.143 where: short stacking energy: -38.143 Base-Backbone interact. energy: -0.136 local terms energy: -61.008278 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -108.592142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.592142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.592142 (E_RNA) where: Base-Base interactions energy: -53.370 where: short stacking energy: -46.067 Base-Backbone interact. energy: -0.444 local terms energy: -54.778131 where: bonds (distance) C4'-P energy: -8.304 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -96.809092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.809092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.809092 (E_RNA) where: Base-Base interactions energy: -42.436 where: short stacking energy: -39.628 Base-Backbone interact. energy: -0.651 local terms energy: -53.721258 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -93.626119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.626119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.626119 (E_RNA) where: Base-Base interactions energy: -36.277 where: short stacking energy: -36.445 Base-Backbone interact. energy: -0.748 local terms energy: -56.600862 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -9.730 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -70.541195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.541195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.541195 (E_RNA) where: Base-Base interactions energy: -23.439 where: short stacking energy: -24.821 Base-Backbone interact. energy: -0.160 local terms energy: -46.941915 where: bonds (distance) C4'-P energy: -10.110 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: 4.573 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: 347 Temperature: 1.300000 Total energy: -78.925790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.925790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.925790 (E_RNA) where: Base-Base interactions energy: -29.038 where: short stacking energy: -29.038 Base-Backbone interact. energy: -0.921 local terms energy: -48.966003 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -72.515432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.515432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.515432 (E_RNA) where: Base-Base interactions energy: -29.158 where: short stacking energy: -28.539 Base-Backbone interact. energy: 1.952 local terms energy: -45.309445 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: 1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -116.145530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.145530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.145530 (E_RNA) where: Base-Base interactions energy: -52.217 where: short stacking energy: -45.930 Base-Backbone interact. energy: -0.816 local terms energy: -63.112256 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -122.535561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.535561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.535561 (E_RNA) where: Base-Base interactions energy: -58.336 where: short stacking energy: -58.336 Base-Backbone interact. energy: -0.029 local terms energy: -64.170390 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -15.745 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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -100.776195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.776195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.776195 (E_RNA) where: Base-Base interactions energy: -41.844 where: short stacking energy: -41.243 Base-Backbone interact. energy: -0.015 local terms energy: -58.917458 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -9.054 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: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -101.025346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.025346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.025346 (E_RNA) where: Base-Base interactions energy: -39.933 where: short stacking energy: -39.933 Base-Backbone interact. energy: -0.054 local terms energy: -61.038171 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -8.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -106.642940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.642940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.642940 (E_RNA) where: Base-Base interactions energy: -53.080 where: short stacking energy: -50.127 Base-Backbone interact. energy: -0.489 local terms energy: -53.074225 where: bonds (distance) C4'-P energy: -9.100 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -10.735 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -12.630 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: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -90.807561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.807561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.807561 (E_RNA) where: Base-Base interactions energy: -38.988 where: short stacking energy: -38.988 Base-Backbone interact. energy: -0.131 local terms energy: -51.688932 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -84.168731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.168731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.168731 (E_RNA) where: Base-Base interactions energy: -33.715 where: short stacking energy: -33.715 Base-Backbone interact. energy: 1.629 local terms energy: -52.082836 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -78.617042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.617042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.617042 (E_RNA) where: Base-Base interactions energy: -34.541 where: short stacking energy: -31.865 Base-Backbone interact. energy: -0.130 local terms energy: -43.945939 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -7.204 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: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -82.456951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.456951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.456951 (E_RNA) where: Base-Base interactions energy: -37.985 where: short stacking energy: -37.985 Base-Backbone interact. energy: -0.132 local terms energy: -44.340592 where: bonds (distance) C4'-P energy: -9.985 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -1.563 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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -79.927105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.927105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.927105 (E_RNA) where: Base-Base interactions energy: -36.184 where: short stacking energy: -36.059 Base-Backbone interact. energy: -0.689 local terms energy: -43.053679 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -2.661 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: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -131.598657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.598657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.598657 (E_RNA) where: Base-Base interactions energy: -69.859 where: short stacking energy: -60.953 Base-Backbone interact. energy: -0.158 local terms energy: -61.581134 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -104.224093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.224093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.224093 (E_RNA) where: Base-Base interactions energy: -42.468 where: short stacking energy: -42.468 Base-Backbone interact. energy: -0.254 local terms energy: -61.502457 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -100.719825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.719825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.719825 (E_RNA) where: Base-Base interactions energy: -40.000 where: short stacking energy: -38.924 Base-Backbone interact. energy: -0.002 local terms energy: -60.717326 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -90.698556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.698556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.698556 (E_RNA) where: Base-Base interactions energy: -35.600 where: short stacking energy: -35.600 Base-Backbone interact. energy: -0.157 local terms energy: -54.941685 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -86.247020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.247020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.247020 (E_RNA) where: Base-Base interactions energy: -32.297 where: short stacking energy: -30.044 Base-Backbone interact. energy: 0.289 local terms energy: -54.239320 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -10.118 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -90.838018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.838018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.838018 (E_RNA) where: Base-Base interactions energy: -36.612 where: short stacking energy: -36.612 Base-Backbone interact. energy: -0.087 local terms energy: -54.139295 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -85.560917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.560917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.560917 (E_RNA) where: Base-Base interactions energy: -30.951 where: short stacking energy: -27.697 Base-Backbone interact. energy: -0.078 local terms energy: -54.532105 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -4.340 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: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -89.447331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.447331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.447331 (E_RNA) where: Base-Base interactions energy: -38.469 where: short stacking energy: -37.545 Base-Backbone interact. energy: -0.065 local terms energy: -50.913716 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -80.905658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.905658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.905658 (E_RNA) where: Base-Base interactions energy: -37.090 where: short stacking energy: -35.616 Base-Backbone interact. energy: -0.274 local terms energy: -43.542038 where: bonds (distance) C4'-P energy: -6.023 bonds (distance) P-C4' energy: -9.396 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -3.798 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: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -66.033578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.033578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.033578 (E_RNA) where: Base-Base interactions energy: -19.215 where: short stacking energy: -19.215 Base-Backbone interact. energy: -0.816 local terms energy: -46.002573 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -2.030 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: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -110.892467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.892467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.892467 (E_RNA) where: Base-Base interactions energy: -49.925 where: short stacking energy: -49.925 Base-Backbone interact. energy: -0.011 local terms energy: -60.956228 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -129.486953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.486953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.486953 (E_RNA) where: Base-Base interactions energy: -68.025 where: short stacking energy: -62.132 Base-Backbone interact. energy: -0.019 local terms energy: -61.443013 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -9.882 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -105.805314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.805314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.805314 (E_RNA) where: Base-Base interactions energy: -46.798 where: short stacking energy: -46.798 Base-Backbone interact. energy: -0.134 local terms energy: -58.873716 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -104.416883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.416883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.416883 (E_RNA) where: Base-Base interactions energy: -45.419 where: short stacking energy: -45.819 Base-Backbone interact. energy: -0.029 local terms energy: -58.968414 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -95.666317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.666317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.666317 (E_RNA) where: Base-Base interactions energy: -43.994 where: short stacking energy: -43.816 Base-Backbone interact. energy: -0.125 local terms energy: -51.546647 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -93.523436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.523436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.523436 (E_RNA) where: Base-Base interactions energy: -43.627 where: short stacking energy: -43.627 Base-Backbone interact. energy: 0.020 local terms energy: -49.916397 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -85.142275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.142275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.142275 (E_RNA) where: Base-Base interactions energy: -42.018 where: short stacking energy: -40.557 Base-Backbone interact. energy: -0.051 local terms energy: -43.073275 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -9.186 flat angles P-C4'-P energy: -5.271 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: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -79.783947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.783947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.783947 (E_RNA) where: Base-Base interactions energy: -35.929 where: short stacking energy: -33.488 Base-Backbone interact. energy: -0.652 local terms energy: -43.202633 where: bonds (distance) C4'-P energy: -9.141 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -2.708 tors. eta vs tors. theta energy: -5.389 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -75.526603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.526603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.526603 (E_RNA) where: Base-Base interactions energy: -23.735 where: short stacking energy: -21.245 Base-Backbone interact. energy: -0.401 local terms energy: -51.389851 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -2.892 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: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -66.943715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.943715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.943715 (E_RNA) where: Base-Base interactions energy: -26.367 where: short stacking energy: -25.388 Base-Backbone interact. energy: -0.030 local terms energy: -40.546089 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -0.449 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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -113.955583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.955583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.955583 (E_RNA) where: Base-Base interactions energy: -52.504 where: short stacking energy: -48.043 Base-Backbone interact. energy: -0.325 local terms energy: -61.126809 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -12.639 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: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -129.880517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.880517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.880517 (E_RNA) where: Base-Base interactions energy: -65.495 where: short stacking energy: -63.020 Base-Backbone interact. energy: -0.037 local terms energy: -64.348462 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -17.674 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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -96.431395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.431395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.431395 (E_RNA) where: Base-Base interactions energy: -44.014 where: short stacking energy: -44.014 Base-Backbone interact. energy: -0.075 local terms energy: -52.342545 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -98.848998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.848998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.848998 (E_RNA) where: Base-Base interactions energy: -47.514 where: short stacking energy: -47.514 Base-Backbone interact. energy: -0.114 local terms energy: -51.220951 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -120.310757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.310757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.310757 (E_RNA) where: Base-Base interactions energy: -57.332 where: short stacking energy: -57.332 Base-Backbone interact. energy: -0.005 local terms energy: -62.974089 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -11.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -88.011359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.011359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.011359 (E_RNA) where: Base-Base interactions energy: -41.063 where: short stacking energy: -35.357 Base-Backbone interact. energy: -0.188 local terms energy: -46.760305 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -2.652 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -9.065 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: 351 Temperature: 1.200000 Total energy: -87.101846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.101846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.101846 (E_RNA) where: Base-Base interactions energy: -37.568 where: short stacking energy: -35.322 Base-Backbone interact. energy: 1.196 local terms energy: -50.729379 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -6.565 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -7.127 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: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -94.330746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.330746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.330746 (E_RNA) where: Base-Base interactions energy: -38.232 where: short stacking energy: -36.678 Base-Backbone interact. energy: -0.004 local terms energy: -56.094893 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -11.000 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -12.667 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -82.466366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.466366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.466366 (E_RNA) where: Base-Base interactions energy: -29.735 where: short stacking energy: -29.735 Base-Backbone interact. energy: -0.051 local terms energy: -52.679846 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -64.357911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.357911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.357911 (E_RNA) where: Base-Base interactions energy: -23.212 where: short stacking energy: -20.515 Base-Backbone interact. energy: -0.101 local terms energy: -41.044983 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -9.651 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -6.353 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: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -112.135806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.135806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.135806 (E_RNA) where: Base-Base interactions energy: -51.751 where: short stacking energy: -47.107 Base-Backbone interact. energy: -0.015 local terms energy: -60.369594 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -6.631 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -133.766771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.766771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.766771 (E_RNA) where: Base-Base interactions energy: -61.531 where: short stacking energy: -61.531 Base-Backbone interact. energy: -0.000 local terms energy: -72.235563 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -102.293290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.293290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.293290 (E_RNA) where: Base-Base interactions energy: -46.491 where: short stacking energy: -45.101 Base-Backbone interact. energy: -0.162 local terms energy: -55.639948 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -10.339 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -9.830 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: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -101.037095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.037095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.037095 (E_RNA) where: Base-Base interactions energy: -44.099 where: short stacking energy: -44.099 Base-Backbone interact. energy: -0.312 local terms energy: -56.626500 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -7.505 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -94.738170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.738170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.738170 (E_RNA) where: Base-Base interactions energy: -44.395 where: short stacking energy: -44.395 Base-Backbone interact. energy: 5.634 local terms energy: -55.978016 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -88.365935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.365935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.365935 (E_RNA) where: Base-Base interactions energy: -38.880 where: short stacking energy: -36.186 Base-Backbone interact. energy: -0.278 local terms energy: -49.207899 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -80.471697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.471697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.471697 (E_RNA) where: Base-Base interactions energy: -31.768 where: short stacking energy: -31.768 Base-Backbone interact. energy: -0.012 local terms energy: -48.692060 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -8.784 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -82.772434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.772434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.772434 (E_RNA) where: Base-Base interactions energy: -30.245 where: short stacking energy: -29.883 Base-Backbone interact. energy: -0.365 local terms energy: -52.162797 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -7.527 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -79.778110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.778110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.778110 (E_RNA) where: Base-Base interactions energy: -33.933 where: short stacking energy: -30.713 Base-Backbone interact. energy: -0.184 local terms energy: -45.661122 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -69.124831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.124831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.124831 (E_RNA) where: Base-Base interactions energy: -28.096 where: short stacking energy: -26.543 Base-Backbone interact. energy: -0.186 local terms energy: -40.843077 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -9.201 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -118.264320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.264320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.264320 (E_RNA) where: Base-Base interactions energy: -54.768 where: short stacking energy: -54.178 Base-Backbone interact. energy: 0.311 local terms energy: -63.806844 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -121.876466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.876466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.876466 (E_RNA) where: Base-Base interactions energy: -54.294 where: short stacking energy: -53.210 Base-Backbone interact. energy: -0.004 local terms energy: -67.578576 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -14.726 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -100.296987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.296987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.296987 (E_RNA) where: Base-Base interactions energy: -46.672 where: short stacking energy: -41.791 Base-Backbone interact. energy: -0.019 local terms energy: -53.605462 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -107.790410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.790410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.790410 (E_RNA) where: Base-Base interactions energy: -49.852 where: short stacking energy: -49.852 Base-Backbone interact. energy: -0.008 local terms energy: -57.931222 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -11.822 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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -89.882348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.882348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.882348 (E_RNA) where: Base-Base interactions energy: -40.039 where: short stacking energy: -40.039 Base-Backbone interact. energy: 1.548 local terms energy: -51.391422 where: bonds (distance) C4'-P energy: -9.385 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -7.997 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: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -89.514370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.514370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.514370 (E_RNA) where: Base-Base interactions energy: -38.476 where: short stacking energy: -38.476 Base-Backbone interact. energy: -0.006 local terms energy: -51.032921 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -85.648404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.648404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.648404 (E_RNA) where: Base-Base interactions energy: -36.593 where: short stacking energy: -29.096 Base-Backbone interact. energy: -0.490 local terms energy: -48.564977 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -11.156 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -81.359137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.359137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.359137 (E_RNA) where: Base-Base interactions energy: -31.832 where: short stacking energy: -31.767 Base-Backbone interact. energy: -0.114 local terms energy: -49.413505 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -3.268 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -73.873818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.873818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.873818 (E_RNA) where: Base-Base interactions energy: -30.292 where: short stacking energy: -29.632 Base-Backbone interact. energy: -0.562 local terms energy: -43.019962 where: bonds (distance) C4'-P energy: -6.640 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -67.428770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.428770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.428770 (E_RNA) where: Base-Base interactions energy: -24.857 where: short stacking energy: -21.209 Base-Backbone interact. energy: 0.128 local terms energy: -42.700013 where: bonds (distance) C4'-P energy: -10.189 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -10.191 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -124.026754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.026754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.026754 (E_RNA) where: Base-Base interactions energy: -58.746 where: short stacking energy: -58.188 Base-Backbone interact. energy: -3.127 local terms energy: -62.153537 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -128.059429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.059429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.059429 (E_RNA) where: Base-Base interactions energy: -60.774 where: short stacking energy: -60.774 Base-Backbone interact. energy: -0.007 local terms energy: -67.278903 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -17.536 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: 354 Temperature: 1.000000 Total energy: -103.385819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.385819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.385819 (E_RNA) where: Base-Base interactions energy: -44.334 where: short stacking energy: -44.334 Base-Backbone interact. energy: -0.038 local terms energy: -59.013623 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -10.152 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: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -99.945646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.945646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.945646 (E_RNA) where: Base-Base interactions energy: -43.352 where: short stacking energy: -43.352 Base-Backbone interact. energy: -0.099 local terms energy: -56.494383 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -93.844007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.844007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.844007 (E_RNA) where: Base-Base interactions energy: -38.023 where: short stacking energy: -38.023 Base-Backbone interact. energy: 0.078 local terms energy: -55.898776 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -92.649236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.649236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.649236 (E_RNA) where: Base-Base interactions energy: -41.740 where: short stacking energy: -41.740 Base-Backbone interact. energy: -0.128 local terms energy: -50.781536 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -10.964 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -10.090 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -98.719007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.719007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.719007 (E_RNA) where: Base-Base interactions energy: -36.182 where: short stacking energy: -35.489 Base-Backbone interact. energy: -0.165 local terms energy: -62.372349 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -8.957 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -83.293413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.293413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.293413 (E_RNA) where: Base-Base interactions energy: -38.056 where: short stacking energy: -36.591 Base-Backbone interact. energy: -0.052 local terms energy: -45.185371 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -70.243781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.243781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.243781 (E_RNA) where: Base-Base interactions energy: -19.371 where: short stacking energy: -17.669 Base-Backbone interact. energy: -0.739 local terms energy: -50.133419 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -67.854552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.854552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.854552 (E_RNA) where: Base-Base interactions energy: -31.492 where: short stacking energy: -31.492 Base-Backbone interact. energy: -0.073 local terms energy: -36.289855 where: bonds (distance) C4'-P energy: -5.714 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -10.049 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -3.960 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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -136.911879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.911879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.911879 (E_RNA) where: Base-Base interactions energy: -67.508 where: short stacking energy: -63.822 Base-Backbone interact. energy: 1.339 local terms energy: -70.742863 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -17.824 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: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -119.579747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.579747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.579747 (E_RNA) where: Base-Base interactions energy: -53.133 where: short stacking energy: -53.133 Base-Backbone interact. energy: -0.118 local terms energy: -66.328371 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -12.873 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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -106.085372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.085372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.085372 (E_RNA) where: Base-Base interactions energy: -47.448 where: short stacking energy: -47.326 Base-Backbone interact. energy: -0.052 local terms energy: -58.585524 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -90.698590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.698590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.698590 (E_RNA) where: Base-Base interactions energy: -36.595 where: short stacking energy: -36.595 Base-Backbone interact. energy: -0.302 local terms energy: -53.801660 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -92.987593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.987593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.987593 (E_RNA) where: Base-Base interactions energy: -41.837 where: short stacking energy: -41.383 Base-Backbone interact. energy: -0.093 local terms energy: -51.057415 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -10.573 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -85.794739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.794739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.794739 (E_RNA) where: Base-Base interactions energy: -40.237 where: short stacking energy: -38.088 Base-Backbone interact. energy: 1.270 local terms energy: -46.828135 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -5.777 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -100.146449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.146449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.146449 (E_RNA) where: Base-Base interactions energy: -44.110 where: short stacking energy: -44.110 Base-Backbone interact. energy: -0.900 local terms energy: -55.136850 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -9.589 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -73.475208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.475208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.475208 (E_RNA) where: Base-Base interactions energy: -21.604 where: short stacking energy: -17.956 Base-Backbone interact. energy: -0.458 local terms energy: -51.412796 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -9.786 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -81.044787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.044787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.044787 (E_RNA) where: Base-Base interactions energy: -32.841 where: short stacking energy: -31.240 Base-Backbone interact. energy: -0.090 local terms energy: -48.113386 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -6.793 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: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -76.603594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.603594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.603594 (E_RNA) where: Base-Base interactions energy: -26.953 where: short stacking energy: -24.611 Base-Backbone interact. energy: 0.172 local terms energy: -49.822164 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -127.035788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.035788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.035788 (E_RNA) where: Base-Base interactions energy: -59.864 where: short stacking energy: -59.864 Base-Backbone interact. energy: -0.050 local terms energy: -67.121774 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -115.252132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.252132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.252132 (E_RNA) where: Base-Base interactions energy: -51.333 where: short stacking energy: -47.730 Base-Backbone interact. energy: -0.602 local terms energy: -63.316952 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -11.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -104.314230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.314230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.314230 (E_RNA) where: Base-Base interactions energy: -48.189 where: short stacking energy: -48.189 Base-Backbone interact. energy: -0.157 local terms energy: -55.967856 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -7.568 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -104.135614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.135614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.135614 (E_RNA) where: Base-Base interactions energy: -45.325 where: short stacking energy: -45.325 Base-Backbone interact. energy: -0.012 local terms energy: -58.798189 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -92.347605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.347605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.347605 (E_RNA) where: Base-Base interactions energy: -40.181 where: short stacking energy: -40.181 Base-Backbone interact. energy: -0.039 local terms energy: -52.128140 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -90.555211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.555211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.555211 (E_RNA) where: Base-Base interactions energy: -42.592 where: short stacking energy: -42.592 Base-Backbone interact. energy: -0.341 local terms energy: -47.622362 where: bonds (distance) C4'-P energy: -6.303 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -11.184 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: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -81.946924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.946924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.946924 (E_RNA) where: Base-Base interactions energy: -37.029 where: short stacking energy: -37.009 Base-Backbone interact. energy: -0.056 local terms energy: -44.862349 where: bonds (distance) C4'-P energy: -9.100 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -9.437 flat angles P-C4'-P energy: -9.622 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: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -78.377423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.377423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.377423 (E_RNA) where: Base-Base interactions energy: -34.436 where: short stacking energy: -34.436 Base-Backbone interact. energy: -0.136 local terms energy: -43.805817 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -1.870 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: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -74.380431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.380431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.380431 (E_RNA) where: Base-Base interactions energy: -26.646 where: short stacking energy: -24.948 Base-Backbone interact. energy: -0.095 local terms energy: -47.639459 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -10.983 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -4.448 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: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -71.149095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.149095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.149095 (E_RNA) where: Base-Base interactions energy: -27.760 where: short stacking energy: -26.282 Base-Backbone interact. energy: -0.156 local terms energy: -43.232325 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -5.974 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -6.553 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: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -136.334535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.334535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.334535 (E_RNA) where: Base-Base interactions energy: -65.584 where: short stacking energy: -65.584 Base-Backbone interact. energy: -0.000 local terms energy: -70.750059 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -11.834 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: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -118.470113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.470113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.470113 (E_RNA) where: Base-Base interactions energy: -54.277 where: short stacking energy: -51.880 Base-Backbone interact. energy: -0.086 local terms energy: -64.107326 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -103.359173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.359173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.359173 (E_RNA) where: Base-Base interactions energy: -44.424 where: short stacking energy: -45.324 Base-Backbone interact. energy: -0.036 local terms energy: -58.899618 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -7.919 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -99.798812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.798812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.798812 (E_RNA) where: Base-Base interactions energy: -38.613 where: short stacking energy: -38.713 Base-Backbone interact. energy: -0.072 local terms energy: -61.113647 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -10.046 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -93.448800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.448800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.448800 (E_RNA) where: Base-Base interactions energy: -36.497 where: short stacking energy: -36.497 Base-Backbone interact. energy: -0.027 local terms energy: -56.924443 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -6.762 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: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -87.663786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.663786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.663786 (E_RNA) where: Base-Base interactions energy: -29.276 where: short stacking energy: -25.738 Base-Backbone interact. energy: -0.265 local terms energy: -58.122223 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -89.289256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.289256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.289256 (E_RNA) where: Base-Base interactions energy: -35.799 where: short stacking energy: -35.799 Base-Backbone interact. energy: 0.310 local terms energy: -53.800228 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -76.567230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.567230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.567230 (E_RNA) where: Base-Base interactions energy: -29.778 where: short stacking energy: -29.684 Base-Backbone interact. energy: -0.154 local terms energy: -46.636067 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -71.969776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.969776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.969776 (E_RNA) where: Base-Base interactions energy: -21.981 where: short stacking energy: -18.833 Base-Backbone interact. energy: -0.162 local terms energy: -49.826997 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -75.015941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.015941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.015941 (E_RNA) where: Base-Base interactions energy: -26.883 where: short stacking energy: -26.883 Base-Backbone interact. energy: -0.116 local terms energy: -48.017035 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -10.288 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -132.999039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.999039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.999039 (E_RNA) where: Base-Base interactions energy: -62.355 where: short stacking energy: -62.133 Base-Backbone interact. energy: -0.000 local terms energy: -70.643828 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -120.296304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.296304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.296304 (E_RNA) where: Base-Base interactions energy: -55.802 where: short stacking energy: -53.313 Base-Backbone interact. energy: -0.100 local terms energy: -64.394121 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -11.809 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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -101.715554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.715554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.715554 (E_RNA) where: Base-Base interactions energy: -46.052 where: short stacking energy: -45.409 Base-Backbone interact. energy: -0.001 local terms energy: -55.662401 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -108.112511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.112511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.112511 (E_RNA) where: Base-Base interactions energy: -45.769 where: short stacking energy: -44.176 Base-Backbone interact. energy: -0.441 local terms energy: -61.903216 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -97.311469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.311469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.311469 (E_RNA) where: Base-Base interactions energy: -40.618 where: short stacking energy: -40.618 Base-Backbone interact. energy: -0.001 local terms energy: -56.693180 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -11.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -86.302277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.302277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.302277 (E_RNA) where: Base-Base interactions energy: -36.859 where: short stacking energy: -36.201 Base-Backbone interact. energy: -0.829 local terms energy: -48.615215 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -85.431473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.431473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.431473 (E_RNA) where: Base-Base interactions energy: -30.319 where: short stacking energy: -30.319 Base-Backbone interact. energy: -0.198 local terms energy: -54.914643 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -2.900 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -77.093447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.093447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.093447 (E_RNA) where: Base-Base interactions energy: -32.534 where: short stacking energy: -26.367 Base-Backbone interact. energy: -0.228 local terms energy: -44.330816 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -2.261 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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -82.516815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.516815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.516815 (E_RNA) where: Base-Base interactions energy: -28.524 where: short stacking energy: -28.524 Base-Backbone interact. energy: -0.246 local terms energy: -53.747390 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -66.124480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.124480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.124480 (E_RNA) where: Base-Base interactions energy: -27.299 where: short stacking energy: -22.939 Base-Backbone interact. energy: -0.096 local terms energy: -38.729705 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -8.139 flat angles P-C4'-P energy: -4.713 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -140.180378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.180378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.180378 (E_RNA) where: Base-Base interactions energy: -67.189 where: short stacking energy: -67.189 Base-Backbone interact. energy: -0.037 local terms energy: -72.954510 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -19.585 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: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -103.172488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.172488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.172488 (E_RNA) where: Base-Base interactions energy: -41.415 where: short stacking energy: -40.538 Base-Backbone interact. energy: -1.922 local terms energy: -59.835256 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -102.328201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328201 (E_RNA) where: Base-Base interactions energy: -46.310 where: short stacking energy: -45.984 Base-Backbone interact. energy: -0.201 local terms energy: -55.817293 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -97.916776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.916776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.916776 (E_RNA) where: Base-Base interactions energy: -46.843 where: short stacking energy: -43.880 Base-Backbone interact. energy: -0.121 local terms energy: -50.952459 where: bonds (distance) C4'-P energy: -7.713 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -9.003 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: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -99.546072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.546072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.546072 (E_RNA) where: Base-Base interactions energy: -46.426 where: short stacking energy: -44.839 Base-Backbone interact. energy: 0.371 local terms energy: -53.491393 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -99.237077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.237077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.237077 (E_RNA) where: Base-Base interactions energy: -42.253 where: short stacking energy: -42.253 Base-Backbone interact. energy: -0.038 local terms energy: -56.946274 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -8.165 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: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -77.999480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.999480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.999480 (E_RNA) where: Base-Base interactions energy: -33.690 where: short stacking energy: -31.965 Base-Backbone interact. energy: -0.355 local terms energy: -43.954396 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -3.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -85.140417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.140417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.140417 (E_RNA) where: Base-Base interactions energy: -33.180 where: short stacking energy: -30.843 Base-Backbone interact. energy: -0.021 local terms energy: -51.939208 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -75.547241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.547241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.547241 (E_RNA) where: Base-Base interactions energy: -26.885 where: short stacking energy: -26.609 Base-Backbone interact. energy: -0.232 local terms energy: -48.430047 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -76.445159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.445159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.445159 (E_RNA) where: Base-Base interactions energy: -26.028 where: short stacking energy: -26.028 Base-Backbone interact. energy: -0.563 local terms energy: -49.853516 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: 0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -123.910330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.910330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.910330 (E_RNA) where: Base-Base interactions energy: -54.367 where: short stacking energy: -51.392 Base-Backbone interact. energy: -0.037 local terms energy: -69.506298 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -14.774 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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -129.449548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.449548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.449548 (E_RNA) where: Base-Base interactions energy: -60.520 where: short stacking energy: -60.520 Base-Backbone interact. energy: -0.002 local terms energy: -68.927888 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -117.355077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.355077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.355077 (E_RNA) where: Base-Base interactions energy: -56.986 where: short stacking energy: -52.187 Base-Backbone interact. energy: -0.792 local terms energy: -59.577083 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -12.054 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -91.358139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.358139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.358139 (E_RNA) where: Base-Base interactions energy: -38.004 where: short stacking energy: -37.094 Base-Backbone interact. energy: -0.098 local terms energy: -53.256372 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -96.262628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.262628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.262628 (E_RNA) where: Base-Base interactions energy: -39.415 where: short stacking energy: -39.415 Base-Backbone interact. energy: -0.396 local terms energy: -56.451147 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -2.427 tors. eta vs tors. theta energy: -8.676 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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -85.305616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.305616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.305616 (E_RNA) where: Base-Base interactions energy: -32.699 where: short stacking energy: -31.347 Base-Backbone interact. energy: -0.185 local terms energy: -52.421961 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -9.398 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -79.398414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.398414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.398414 (E_RNA) where: Base-Base interactions energy: -32.575 where: short stacking energy: -32.240 Base-Backbone interact. energy: -0.779 local terms energy: -46.043538 where: bonds (distance) C4'-P energy: -7.370 bonds (distance) P-C4' energy: -10.083 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -73.889090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.889090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.889090 (E_RNA) where: Base-Base interactions energy: -31.188 where: short stacking energy: -31.412 Base-Backbone interact. energy: -0.323 local terms energy: -42.378445 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -8.856 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -94.559210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.559210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.559210 (E_RNA) where: Base-Base interactions energy: -39.863 where: short stacking energy: -39.863 Base-Backbone interact. energy: -0.012 local terms energy: -54.684666 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -80.506942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.506942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.506942 (E_RNA) where: Base-Base interactions energy: -30.967 where: short stacking energy: -30.967 Base-Backbone interact. energy: -0.075 local terms energy: -49.464799 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -6.578 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: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -141.304753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.304753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.304753 (E_RNA) where: Base-Base interactions energy: -66.041 where: short stacking energy: -65.332 Base-Backbone interact. energy: -0.000 local terms energy: -75.263895 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -109.393885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.393885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.393885 (E_RNA) where: Base-Base interactions energy: -48.795 where: short stacking energy: -48.795 Base-Backbone interact. energy: -0.000 local terms energy: -60.598693 where: bonds (distance) C4'-P energy: -8.781 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -111.714050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.714050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.714050 (E_RNA) where: Base-Base interactions energy: -54.824 where: short stacking energy: -45.983 Base-Backbone interact. energy: -1.571 local terms energy: -55.318711 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -9.789 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -10.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -104.136830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.136830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.136830 (E_RNA) where: Base-Base interactions energy: -49.772 where: short stacking energy: -49.772 Base-Backbone interact. energy: -0.086 local terms energy: -54.278858 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -95.981810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.981810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.981810 (E_RNA) where: Base-Base interactions energy: -48.481 where: short stacking energy: -48.481 Base-Backbone interact. energy: -0.027 local terms energy: -47.473981 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -7.221 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -85.750729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.750729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.750729 (E_RNA) where: Base-Base interactions energy: -31.091 where: short stacking energy: -27.156 Base-Backbone interact. energy: -0.011 local terms energy: -54.648917 where: bonds (distance) C4'-P energy: -9.617 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -83.030660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.030660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.030660 (E_RNA) where: Base-Base interactions energy: -31.149 where: short stacking energy: -29.679 Base-Backbone interact. energy: -0.623 local terms energy: -51.258662 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -5.257 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: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -71.707300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.707300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.707300 (E_RNA) where: Base-Base interactions energy: -29.941 where: short stacking energy: -28.030 Base-Backbone interact. energy: 0.702 local terms energy: -42.468893 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: 0.881 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: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -79.322681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.322681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.322681 (E_RNA) where: Base-Base interactions energy: -29.222 where: short stacking energy: -27.784 Base-Backbone interact. energy: -0.121 local terms energy: -49.979339 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -9.579 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -66.942147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.942147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.942147 (E_RNA) where: Base-Base interactions energy: -24.068 where: short stacking energy: -24.068 Base-Backbone interact. energy: -0.202 local terms energy: -42.672453 where: bonds (distance) C4'-P energy: -9.162 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -137.751257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.751257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.751257 (E_RNA) where: Base-Base interactions energy: -68.977 where: short stacking energy: -68.977 Base-Backbone interact. energy: -0.001 local terms energy: -68.773834 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -112.375893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.375893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.375893 (E_RNA) where: Base-Base interactions energy: -49.352 where: short stacking energy: -49.352 Base-Backbone interact. energy: -0.056 local terms energy: -62.967846 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -11.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -112.255631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.255631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.255631 (E_RNA) where: Base-Base interactions energy: -54.949 where: short stacking energy: -48.783 Base-Backbone interact. energy: -0.087 local terms energy: -57.220518 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -92.953121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.953121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.953121 (E_RNA) where: Base-Base interactions energy: -42.132 where: short stacking energy: -41.612 Base-Backbone interact. energy: -0.149 local terms energy: -50.672220 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -8.771 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -85.541385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.541385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.541385 (E_RNA) where: Base-Base interactions energy: -29.852 where: short stacking energy: -29.852 Base-Backbone interact. energy: -1.201 local terms energy: -54.488289 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -108.687130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.687130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.687130 (E_RNA) where: Base-Base interactions energy: -51.858 where: short stacking energy: -51.858 Base-Backbone interact. energy: 0.068 local terms energy: -56.896834 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -85.014671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.014671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.014671 (E_RNA) where: Base-Base interactions energy: -33.761 where: short stacking energy: -33.730 Base-Backbone interact. energy: 1.400 local terms energy: -52.654424 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -87.204789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.204789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.204789 (E_RNA) where: Base-Base interactions energy: -31.875 where: short stacking energy: -31.875 Base-Backbone interact. energy: -0.003 local terms energy: -55.326287 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -10.938 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -73.681217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.681217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.681217 (E_RNA) where: Base-Base interactions energy: -30.242 where: short stacking energy: -28.751 Base-Backbone interact. energy: 0.699 local terms energy: -44.138636 where: bonds (distance) C4'-P energy: -9.328 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -9.250 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -79.037579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.037579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.037579 (E_RNA) where: Base-Base interactions energy: -35.936 where: short stacking energy: -35.936 Base-Backbone interact. energy: -0.089 local terms energy: -43.012430 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -4.376 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -136.354618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.354618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.354618 (E_RNA) where: Base-Base interactions energy: -67.055 where: short stacking energy: -67.055 Base-Backbone interact. energy: -0.190 local terms energy: -69.109930 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -110.826581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.826581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.826581 (E_RNA) where: Base-Base interactions energy: -50.271 where: short stacking energy: -50.271 Base-Backbone interact. energy: -0.025 local terms energy: -60.530235 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -12.017 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: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -107.521199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.521199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.521199 (E_RNA) where: Base-Base interactions energy: -47.501 where: short stacking energy: -47.501 Base-Backbone interact. energy: -0.097 local terms energy: -59.923175 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -106.886521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.886521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.886521 (E_RNA) where: Base-Base interactions energy: -46.441 where: short stacking energy: -46.441 Base-Backbone interact. energy: -0.121 local terms energy: -60.324444 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -10.765 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: 363 Temperature: 1.100000 Total energy: -87.317311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.317311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.317311 (E_RNA) where: Base-Base interactions energy: -32.910 where: short stacking energy: -31.709 Base-Backbone interact. energy: -1.284 local terms energy: -53.123862 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -10.203 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -84.650458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.650458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.650458 (E_RNA) where: Base-Base interactions energy: -39.076 where: short stacking energy: -38.898 Base-Backbone interact. energy: 2.431 local terms energy: -48.005240 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -9.692 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -102.765153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.765153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.765153 (E_RNA) where: Base-Base interactions energy: -42.600 where: short stacking energy: -42.600 Base-Backbone interact. energy: -0.026 local terms energy: -60.138636 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -10.567 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: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -85.052187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.052187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.052187 (E_RNA) where: Base-Base interactions energy: -33.223 where: short stacking energy: -30.677 Base-Backbone interact. energy: -0.434 local terms energy: -51.394932 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -9.447 flat angles P-C4'-P energy: -8.321 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: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -80.655453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.655453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.655453 (E_RNA) where: Base-Base interactions energy: -32.274 where: short stacking energy: -32.274 Base-Backbone interact. energy: 1.363 local terms energy: -49.744741 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -8.991 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -72.588740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.588740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.588740 (E_RNA) where: Base-Base interactions energy: -32.588 where: short stacking energy: -32.988 Base-Backbone interact. energy: -0.064 local terms energy: -39.936651 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -10.927 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -0.476 tors. eta vs tors. theta energy: -1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -132.465719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.465719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.465719 (E_RNA) where: Base-Base interactions energy: -64.788 where: short stacking energy: -64.788 Base-Backbone interact. energy: -0.000 local terms energy: -67.677728 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -110.684245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.684245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.684245 (E_RNA) where: Base-Base interactions energy: -47.705 where: short stacking energy: -47.705 Base-Backbone interact. energy: -0.313 local terms energy: -62.666367 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -9.711 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -132.132887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.132887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.132887 (E_RNA) where: Base-Base interactions energy: -62.085 where: short stacking energy: -53.760 Base-Backbone interact. energy: -0.137 local terms energy: -69.910422 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -16.395 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: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -93.528939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.528939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.528939 (E_RNA) where: Base-Base interactions energy: -41.227 where: short stacking energy: -41.227 Base-Backbone interact. energy: -0.034 local terms energy: -52.268617 where: bonds (distance) C4'-P energy: -7.866 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -8.544 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: 364 Temperature: 1.100000 Total energy: -103.616693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.616693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.616693 (E_RNA) where: Base-Base interactions energy: -47.586 where: short stacking energy: -47.586 Base-Backbone interact. energy: -0.003 local terms energy: -56.027761 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -6.608 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -93.250007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.250007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.250007 (E_RNA) where: Base-Base interactions energy: -36.629 where: short stacking energy: -34.530 Base-Backbone interact. energy: -1.866 local terms energy: -54.755026 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -11.823 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -8.372 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: 364 Temperature: 1.200000 Total energy: -86.844973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.844973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.844973 (E_RNA) where: Base-Base interactions energy: -35.324 where: short stacking energy: -35.324 Base-Backbone interact. energy: -0.113 local terms energy: -51.407802 where: bonds (distance) C4'-P energy: -7.635 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -84.644590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.644590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.644590 (E_RNA) where: Base-Base interactions energy: -33.049 where: short stacking energy: -32.532 Base-Backbone interact. energy: -0.565 local terms energy: -51.031073 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -5.239 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: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -79.941677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.941677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.941677 (E_RNA) where: Base-Base interactions energy: -34.466 where: short stacking energy: -32.615 Base-Backbone interact. energy: -0.142 local terms energy: -45.333631 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -5.224 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -5.723 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: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -68.900471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.900471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.900471 (E_RNA) where: Base-Base interactions energy: -22.299 where: short stacking energy: -19.642 Base-Backbone interact. energy: -0.114 local terms energy: -46.488236 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -133.756425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.756425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.756425 (E_RNA) where: Base-Base interactions energy: -63.123 where: short stacking energy: -63.123 Base-Backbone interact. energy: -0.008 local terms energy: -70.624864 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -114.249079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.249079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.249079 (E_RNA) where: Base-Base interactions energy: -51.800 where: short stacking energy: -48.380 Base-Backbone interact. energy: -0.294 local terms energy: -62.155581 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -11.548 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -101.929733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.929733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.929733 (E_RNA) where: Base-Base interactions energy: -45.452 where: short stacking energy: -43.532 Base-Backbone interact. energy: -0.189 local terms energy: -56.288909 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -6.918 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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -96.459735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.459735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.459735 (E_RNA) where: Base-Base interactions energy: -41.001 where: short stacking energy: -38.933 Base-Backbone interact. energy: 0.008 local terms energy: -55.467144 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -6.504 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: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -94.052394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.052394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.052394 (E_RNA) where: Base-Base interactions energy: -37.063 where: short stacking energy: -38.239 Base-Backbone interact. energy: -0.122 local terms energy: -56.866725 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -99.585431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.585431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.585431 (E_RNA) where: Base-Base interactions energy: -38.157 where: short stacking energy: -38.157 Base-Backbone interact. energy: -0.071 local terms energy: -61.357536 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -79.750354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.750354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.750354 (E_RNA) where: Base-Base interactions energy: -28.919 where: short stacking energy: -26.748 Base-Backbone interact. energy: -0.020 local terms energy: -50.811191 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -11.851 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -84.832685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.832685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.832685 (E_RNA) where: Base-Base interactions energy: -32.566 where: short stacking energy: -28.832 Base-Backbone interact. energy: -0.013 local terms energy: -52.253615 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -8.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -80.196494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.196494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.196494 (E_RNA) where: Base-Base interactions energy: -35.080 where: short stacking energy: -35.180 Base-Backbone interact. energy: 0.789 local terms energy: -45.905704 where: bonds (distance) C4'-P energy: -8.028 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -81.389077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.389077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.389077 (E_RNA) where: Base-Base interactions energy: -30.160 where: short stacking energy: -30.160 Base-Backbone interact. energy: 0.032 local terms energy: -51.261352 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -127.512696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.512696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.512696 (E_RNA) where: Base-Base interactions energy: -58.840 where: short stacking energy: -58.840 Base-Backbone interact. energy: -0.003 local terms energy: -68.668893 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -114.398083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.398083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.398083 (E_RNA) where: Base-Base interactions energy: -51.700 where: short stacking energy: -43.803 Base-Backbone interact. energy: -0.291 local terms energy: -62.407182 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -10.850 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: 366 Temperature: 1.000000 Total energy: -107.577091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.577091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.577091 (E_RNA) where: Base-Base interactions energy: -47.098 where: short stacking energy: -46.152 Base-Backbone interact. energy: -0.224 local terms energy: -60.254891 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -8.993 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: 366 Temperature: 1.050000 Total energy: -98.714912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.714912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.714912 (E_RNA) where: Base-Base interactions energy: -41.025 where: short stacking energy: -41.025 Base-Backbone interact. energy: -0.077 local terms energy: -57.612817 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -9.223 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: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -82.392102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.392102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.392102 (E_RNA) where: Base-Base interactions energy: -26.701 where: short stacking energy: -23.221 Base-Backbone interact. energy: -0.837 local terms energy: -54.853812 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: 0.335 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -86.845673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.845673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.845673 (E_RNA) where: Base-Base interactions energy: -34.342 where: short stacking energy: -34.342 Base-Backbone interact. energy: 0.155 local terms energy: -52.659202 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -7.221 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: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -82.315874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.315874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.315874 (E_RNA) where: Base-Base interactions energy: -43.105 where: short stacking energy: -40.723 Base-Backbone interact. energy: -0.363 local terms energy: -38.847609 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -8.546 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -2.350 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -87.945616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.945616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.945616 (E_RNA) where: Base-Base interactions energy: -37.917 where: short stacking energy: -37.917 Base-Backbone interact. energy: -0.078 local terms energy: -49.950466 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -10.890 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -83.731561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.731561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.731561 (E_RNA) where: Base-Base interactions energy: -34.549 where: short stacking energy: -33.207 Base-Backbone interact. energy: -0.076 local terms energy: -49.105904 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -76.695548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.695548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.695548 (E_RNA) where: Base-Base interactions energy: -37.454 where: short stacking energy: -30.847 Base-Backbone interact. energy: -0.312 local terms energy: -38.929725 where: bonds (distance) C4'-P energy: -10.305 bonds (distance) P-C4' energy: -10.256 flat angles C4'-P-C4' energy: -8.161 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -137.104523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.104523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.104523 (E_RNA) where: Base-Base interactions energy: -67.022 where: short stacking energy: -67.022 Base-Backbone interact. energy: -0.000 local terms energy: -70.082658 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -10.195 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: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -107.012355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.012355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.012355 (E_RNA) where: Base-Base interactions energy: -48.264 where: short stacking energy: -41.782 Base-Backbone interact. energy: -0.209 local terms energy: -58.539358 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -99.469814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.469814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.469814 (E_RNA) where: Base-Base interactions energy: -39.570 where: short stacking energy: -36.178 Base-Backbone interact. energy: -0.105 local terms energy: -59.795541 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -6.810 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -101.053257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.053257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.053257 (E_RNA) where: Base-Base interactions energy: -41.661 where: short stacking energy: -41.661 Base-Backbone interact. energy: -0.036 local terms energy: -59.356746 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -103.564917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.564917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.564917 (E_RNA) where: Base-Base interactions energy: -49.816 where: short stacking energy: -49.385 Base-Backbone interact. energy: -0.043 local terms energy: -53.705788 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -77.495938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.495938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.495938 (E_RNA) where: Base-Base interactions energy: -29.232 where: short stacking energy: -28.900 Base-Backbone interact. energy: -0.025 local terms energy: -48.239712 where: bonds (distance) C4'-P energy: -9.083 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -88.923135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.923135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.923135 (E_RNA) where: Base-Base interactions energy: -34.399 where: short stacking energy: -34.399 Base-Backbone interact. energy: -0.042 local terms energy: -54.482349 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -7.422 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -79.718913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.718913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.718913 (E_RNA) where: Base-Base interactions energy: -32.048 where: short stacking energy: -32.080 Base-Backbone interact. energy: -0.148 local terms energy: -47.522799 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -78.693799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.693799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.693799 (E_RNA) where: Base-Base interactions energy: -23.998 where: short stacking energy: -21.244 Base-Backbone interact. energy: -0.134 local terms energy: -54.561469 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -69.598286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.598286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.598286 (E_RNA) where: Base-Base interactions energy: -29.758 where: short stacking energy: -25.304 Base-Backbone interact. energy: -0.108 local terms energy: -39.733123 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -4.131 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -124.700529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.700529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.700529 (E_RNA) where: Base-Base interactions energy: -57.694 where: short stacking energy: -57.694 Base-Backbone interact. energy: -0.027 local terms energy: -66.979612 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -127.881134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.881134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.881134 (E_RNA) where: Base-Base interactions energy: -57.533 where: short stacking energy: -55.930 Base-Backbone interact. energy: -1.239 local terms energy: -69.108933 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -104.223724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.223724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.223724 (E_RNA) where: Base-Base interactions energy: -49.147 where: short stacking energy: -49.147 Base-Backbone interact. energy: 1.717 local terms energy: -56.793884 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -11.540 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: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -99.997898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.997898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.997898 (E_RNA) where: Base-Base interactions energy: -41.839 where: short stacking energy: -41.839 Base-Backbone interact. energy: -0.524 local terms energy: -57.635603 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -102.228089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.228089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.228089 (E_RNA) where: Base-Base interactions energy: -44.002 where: short stacking energy: -44.002 Base-Backbone interact. energy: -0.124 local terms energy: -58.102861 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -9.704 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -88.053834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.053834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.053834 (E_RNA) where: Base-Base interactions energy: -36.623 where: short stacking energy: -36.623 Base-Backbone interact. energy: 0.645 local terms energy: -52.076557 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -4.812 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: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -107.197664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.197664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.197664 (E_RNA) where: Base-Base interactions energy: -44.729 where: short stacking energy: -43.167 Base-Backbone interact. energy: -0.065 local terms energy: -62.404011 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -73.411417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.411417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.411417 (E_RNA) where: Base-Base interactions energy: -31.085 where: short stacking energy: -27.416 Base-Backbone interact. energy: -0.226 local terms energy: -42.099849 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -10.826 flat angles P-C4'-P energy: -4.448 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -82.469080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.469080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.469080 (E_RNA) where: Base-Base interactions energy: -35.301 where: short stacking energy: -34.689 Base-Backbone interact. energy: -0.199 local terms energy: -46.969076 where: bonds (distance) C4'-P energy: -9.133 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -4.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -82.545026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.545026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.545026 (E_RNA) where: Base-Base interactions energy: -24.002 where: short stacking energy: -22.562 Base-Backbone interact. energy: -0.008 local terms energy: -58.535315 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -127.302087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.302087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.302087 (E_RNA) where: Base-Base interactions energy: -60.713 where: short stacking energy: -60.713 Base-Backbone interact. energy: -0.001 local terms energy: -66.588466 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -14.048 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -118.537222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.537222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.537222 (E_RNA) where: Base-Base interactions energy: -51.882 where: short stacking energy: -51.882 Base-Backbone interact. energy: -0.001 local terms energy: -66.653729 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -16.484 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: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -116.810284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.810284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.810284 (E_RNA) where: Base-Base interactions energy: -53.633 where: short stacking energy: -53.608 Base-Backbone interact. energy: -0.088 local terms energy: -63.088569 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -13.179 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: 369 Temperature: 1.050000 Total energy: -101.290360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.290360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.290360 (E_RNA) where: Base-Base interactions energy: -45.835 where: short stacking energy: -43.300 Base-Backbone interact. energy: -0.065 local terms energy: -55.389973 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -92.317871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.317871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.317871 (E_RNA) where: Base-Base interactions energy: -40.282 where: short stacking energy: -40.282 Base-Backbone interact. energy: -0.470 local terms energy: -51.565891 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -8.916 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -85.829118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.829118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.829118 (E_RNA) where: Base-Base interactions energy: -34.997 where: short stacking energy: -34.997 Base-Backbone interact. energy: 0.809 local terms energy: -51.641345 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -91.661409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.661409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.661409 (E_RNA) where: Base-Base interactions energy: -37.453 where: short stacking energy: -32.458 Base-Backbone interact. energy: -0.941 local terms energy: -53.267129 where: bonds (distance) C4'-P energy: -7.740 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -5.073 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: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -73.016046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.016046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.016046 (E_RNA) where: Base-Base interactions energy: -28.095 where: short stacking energy: -28.095 Base-Backbone interact. energy: 0.127 local terms energy: -45.047946 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -10.050 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -72.626461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.626461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.626461 (E_RNA) where: Base-Base interactions energy: -29.423 where: short stacking energy: -25.965 Base-Backbone interact. energy: -0.026 local terms energy: -43.177387 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -8.325 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -3.042 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: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -81.824699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.824699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.824699 (E_RNA) where: Base-Base interactions energy: -25.359 where: short stacking energy: -23.657 Base-Backbone interact. energy: -0.569 local terms energy: -55.896857 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -9.181 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: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -136.372032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.372032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.372032 (E_RNA) where: Base-Base interactions energy: -61.255 where: short stacking energy: -61.255 Base-Backbone interact. energy: -0.000 local terms energy: -75.117135 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -17.112 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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -133.120421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.120421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.120421 (E_RNA) where: Base-Base interactions energy: -55.961 where: short stacking energy: -55.961 Base-Backbone interact. energy: -0.000 local terms energy: -77.159132 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -18.516 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: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -128.497262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.497262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.497262 (E_RNA) where: Base-Base interactions energy: -63.869 where: short stacking energy: -59.349 Base-Backbone interact. energy: -0.150 local terms energy: -64.478940 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -105.105854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.105854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.105854 (E_RNA) where: Base-Base interactions energy: -47.357 where: short stacking energy: -45.777 Base-Backbone interact. energy: -0.377 local terms energy: -57.371569 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -9.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -107.041907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.041907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.041907 (E_RNA) where: Base-Base interactions energy: -51.946 where: short stacking energy: -47.698 Base-Backbone interact. energy: 1.309 local terms energy: -56.405300 where: bonds (distance) C4'-P energy: -9.907 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -87.741352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.741352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.741352 (E_RNA) where: Base-Base interactions energy: -40.230 where: short stacking energy: -35.051 Base-Backbone interact. energy: -0.048 local terms energy: -47.463122 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -9.230 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -8.824 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: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -89.704957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.704957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.704957 (E_RNA) where: Base-Base interactions energy: -35.148 where: short stacking energy: -31.443 Base-Backbone interact. energy: -0.132 local terms energy: -54.425455 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -83.485961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.485961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.485961 (E_RNA) where: Base-Base interactions energy: -36.067 where: short stacking energy: -34.860 Base-Backbone interact. energy: -0.051 local terms energy: -47.367477 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -67.231254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.231254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.231254 (E_RNA) where: Base-Base interactions energy: -23.325 where: short stacking energy: -22.784 Base-Backbone interact. energy: 0.087 local terms energy: -43.992700 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: 1.285 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -65.933023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.933023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.933023 (E_RNA) where: Base-Base interactions energy: -17.974 where: short stacking energy: -17.974 Base-Backbone interact. energy: -0.075 local terms energy: -47.883177 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -7.508 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -135.345714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.345714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.345714 (E_RNA) where: Base-Base interactions energy: -64.521 where: short stacking energy: -64.521 Base-Backbone interact. energy: -0.003 local terms energy: -70.821789 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -16.993 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: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -111.653399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.653399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.653399 (E_RNA) where: Base-Base interactions energy: -53.825 where: short stacking energy: -50.338 Base-Backbone interact. energy: -0.127 local terms energy: -57.702277 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -111.547849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.547849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.547849 (E_RNA) where: Base-Base interactions energy: -48.336 where: short stacking energy: -48.336 Base-Backbone interact. energy: 0.893 local terms energy: -64.104319 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -12.125 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: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -116.600767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.600767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.600767 (E_RNA) where: Base-Base interactions energy: -56.523 where: short stacking energy: -56.523 Base-Backbone interact. energy: -0.171 local terms energy: -59.907076 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -7.784 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -87.837804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.837804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.837804 (E_RNA) where: Base-Base interactions energy: -35.182 where: short stacking energy: -33.000 Base-Backbone interact. energy: -2.134 local terms energy: -50.522144 where: bonds (distance) C4'-P energy: -8.869 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -6.762 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -88.607862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.607862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.607862 (E_RNA) where: Base-Base interactions energy: -34.414 where: short stacking energy: -31.272 Base-Backbone interact. energy: -0.091 local terms energy: -54.103145 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -10.227 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -8.724 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: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -85.207277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.207277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.207277 (E_RNA) where: Base-Base interactions energy: -32.192 where: short stacking energy: -32.192 Base-Backbone interact. energy: -0.091 local terms energy: -52.923979 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -3.096 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -80.665606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.665606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.665606 (E_RNA) where: Base-Base interactions energy: -41.665 where: short stacking energy: -41.035 Base-Backbone interact. energy: -0.079 local terms energy: -38.921626 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -8.646 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -3.579 tors. eta vs tors. theta energy: -5.100 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: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -82.563856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.563856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.563856 (E_RNA) where: Base-Base interactions energy: -30.381 where: short stacking energy: -30.096 Base-Backbone interact. energy: -0.812 local terms energy: -51.370744 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -2.413 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -74.466026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.466026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.466026 (E_RNA) where: Base-Base interactions energy: -32.486 where: short stacking energy: -27.479 Base-Backbone interact. energy: -0.030 local terms energy: -41.949963 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -6.677 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -1.992 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: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -142.055252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.055252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.055252 (E_RNA) where: Base-Base interactions energy: -66.146 where: short stacking energy: -66.146 Base-Backbone interact. energy: -0.002 local terms energy: -75.907263 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -124.997302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.997302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.997302 (E_RNA) where: Base-Base interactions energy: -61.847 where: short stacking energy: -61.847 Base-Backbone interact. energy: 1.031 local terms energy: -64.180807 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -114.245381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.245381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.245381 (E_RNA) where: Base-Base interactions energy: -47.926 where: short stacking energy: -47.926 Base-Backbone interact. energy: -0.204 local terms energy: -66.114936 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -11.678 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: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -94.304443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.304443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.304443 (E_RNA) where: Base-Base interactions energy: -37.011 where: short stacking energy: -37.011 Base-Backbone interact. energy: -0.101 local terms energy: -57.192940 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -6.185 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: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -103.629363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.629363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.629363 (E_RNA) where: Base-Base interactions energy: -50.256 where: short stacking energy: -44.097 Base-Backbone interact. energy: -0.112 local terms energy: -53.260840 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -90.352510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.352510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.352510 (E_RNA) where: Base-Base interactions energy: -41.015 where: short stacking energy: -38.906 Base-Backbone interact. energy: -0.001 local terms energy: -49.336900 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -4.827 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: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -88.748601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.748601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.748601 (E_RNA) where: Base-Base interactions energy: -40.537 where: short stacking energy: -40.537 Base-Backbone interact. energy: -0.090 local terms energy: -48.121672 where: bonds (distance) C4'-P energy: -4.452 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -15.007 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: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -78.800152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.800152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.800152 (E_RNA) where: Base-Base interactions energy: -29.127 where: short stacking energy: -25.201 Base-Backbone interact. energy: 0.686 local terms energy: -50.358424 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -9.740 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -88.906391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.906391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.906391 (E_RNA) where: Base-Base interactions energy: -34.837 where: short stacking energy: -29.582 Base-Backbone interact. energy: -0.399 local terms energy: -53.670710 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -75.232257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.232257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.232257 (E_RNA) where: Base-Base interactions energy: -28.781 where: short stacking energy: -23.403 Base-Backbone interact. energy: -1.557 local terms energy: -44.894349 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -8.395 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -116.260302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.260302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.260302 (E_RNA) where: Base-Base interactions energy: -49.084 where: short stacking energy: -49.084 Base-Backbone interact. energy: -0.005 local terms energy: -67.170736 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -135.587132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.587132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.587132 (E_RNA) where: Base-Base interactions energy: -71.408 where: short stacking energy: -69.548 Base-Backbone interact. energy: -0.012 local terms energy: -64.166952 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -118.022618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.022618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.022618 (E_RNA) where: Base-Base interactions energy: -53.774 where: short stacking energy: -53.774 Base-Backbone interact. energy: -0.000 local terms energy: -64.248399 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -15.066 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: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -102.221273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.221273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.221273 (E_RNA) where: Base-Base interactions energy: -45.217 where: short stacking energy: -45.217 Base-Backbone interact. energy: -0.178 local terms energy: -56.826707 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -12.971 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -112.787853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.787853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.787853 (E_RNA) where: Base-Base interactions energy: -49.400 where: short stacking energy: -47.527 Base-Backbone interact. energy: -0.195 local terms energy: -63.193336 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -10.358 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -90.075272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.075272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.075272 (E_RNA) where: Base-Base interactions energy: -41.585 where: short stacking energy: -41.585 Base-Backbone interact. energy: -0.010 local terms energy: -48.480239 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -9.860 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -89.778454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.778454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.778454 (E_RNA) where: Base-Base interactions energy: -42.550 where: short stacking energy: -41.651 Base-Backbone interact. energy: -0.001 local terms energy: -47.226866 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -6.686 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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -84.164108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.164108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.164108 (E_RNA) where: Base-Base interactions energy: -35.516 where: short stacking energy: -31.009 Base-Backbone interact. energy: -0.084 local terms energy: -48.563526 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -8.603 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -74.581491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.581491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.581491 (E_RNA) where: Base-Base interactions energy: -33.749 where: short stacking energy: -31.977 Base-Backbone interact. energy: -0.114 local terms energy: -40.718185 where: bonds (distance) C4'-P energy: -7.531 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -3.437 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: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -74.520088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.520088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.520088 (E_RNA) where: Base-Base interactions energy: -22.195 where: short stacking energy: -21.074 Base-Backbone interact. energy: -0.050 local terms energy: -52.274713 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -2.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -144.716412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.716412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.716412 (E_RNA) where: Base-Base interactions energy: -71.949 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.000 local terms energy: -72.766935 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -113.692213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.692213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.692213 (E_RNA) where: Base-Base interactions energy: -50.868 where: short stacking energy: -45.755 Base-Backbone interact. energy: -0.008 local terms energy: -62.816235 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -13.724 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: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -111.753017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.753017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.753017 (E_RNA) where: Base-Base interactions energy: -49.331 where: short stacking energy: -47.025 Base-Backbone interact. energy: -0.291 local terms energy: -62.131079 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -11.777 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -129.399389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.399389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.399389 (E_RNA) where: Base-Base interactions energy: -58.631 where: short stacking energy: -58.631 Base-Backbone interact. energy: -0.090 local terms energy: -70.679032 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -102.936128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.936128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.936128 (E_RNA) where: Base-Base interactions energy: -40.526 where: short stacking energy: -40.117 Base-Backbone interact. energy: -0.706 local terms energy: -61.703793 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -12.606 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -91.792062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.792062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.792062 (E_RNA) where: Base-Base interactions energy: -38.779 where: short stacking energy: -31.373 Base-Backbone interact. energy: -0.063 local terms energy: -52.949335 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -4.275 tors. eta vs tors. theta energy: -12.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -84.584002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.584002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.584002 (E_RNA) where: Base-Base interactions energy: -32.401 where: short stacking energy: -31.844 Base-Backbone interact. energy: -0.124 local terms energy: -52.058645 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -79.756334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.756334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.756334 (E_RNA) where: Base-Base interactions energy: -34.072 where: short stacking energy: -30.144 Base-Backbone interact. energy: -0.205 local terms energy: -45.479779 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -80.780012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.780012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.780012 (E_RNA) where: Base-Base interactions energy: -33.660 where: short stacking energy: -33.660 Base-Backbone interact. energy: 1.529 local terms energy: -48.649213 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -62.245793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.245793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.245793 (E_RNA) where: Base-Base interactions energy: -23.572 where: short stacking energy: -21.488 Base-Backbone interact. energy: -0.068 local terms energy: -38.605631 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: 3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -136.759479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.759479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.759479 (E_RNA) where: Base-Base interactions energy: -68.383 where: short stacking energy: -68.383 Base-Backbone interact. energy: -0.000 local terms energy: -68.376424 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -116.094174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.094174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.094174 (E_RNA) where: Base-Base interactions energy: -52.005 where: short stacking energy: -52.005 Base-Backbone interact. energy: -0.239 local terms energy: -63.850023 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -110.785850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.785850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.785850 (E_RNA) where: Base-Base interactions energy: -54.240 where: short stacking energy: -53.394 Base-Backbone interact. energy: -0.073 local terms energy: -56.472595 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -12.226 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: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -86.901452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.901452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.901452 (E_RNA) where: Base-Base interactions energy: -29.577 where: short stacking energy: -26.151 Base-Backbone interact. energy: -0.174 local terms energy: -57.149762 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -8.525 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: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -114.369483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.369483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.369483 (E_RNA) where: Base-Base interactions energy: -43.608 where: short stacking energy: -42.282 Base-Backbone interact. energy: -0.000 local terms energy: -70.761132 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -14.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -82.684404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.684404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.684404 (E_RNA) where: Base-Base interactions energy: -33.271 where: short stacking energy: -28.649 Base-Backbone interact. energy: -1.649 local terms energy: -47.764310 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -88.809961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.809961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.809961 (E_RNA) where: Base-Base interactions energy: -35.103 where: short stacking energy: -35.103 Base-Backbone interact. energy: -0.047 local terms energy: -53.659692 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -9.010 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: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -76.901246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.901246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.901246 (E_RNA) where: Base-Base interactions energy: -22.645 where: short stacking energy: -22.245 Base-Backbone interact. energy: -0.612 local terms energy: -53.644542 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -71.955394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.955394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.955394 (E_RNA) where: Base-Base interactions energy: -28.857 where: short stacking energy: -26.437 Base-Backbone interact. energy: -0.137 local terms energy: -42.960776 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: 0.087 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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -73.928159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.928159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.928159 (E_RNA) where: Base-Base interactions energy: -21.506 where: short stacking energy: -22.141 Base-Backbone interact. energy: -0.322 local terms energy: -52.100117 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -119.358221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.358221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.358221 (E_RNA) where: Base-Base interactions energy: -54.649 where: short stacking energy: -54.649 Base-Backbone interact. energy: -0.013 local terms energy: -64.696753 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -10.960 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -105.819283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.819283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.819283 (E_RNA) where: Base-Base interactions energy: -48.788 where: short stacking energy: -48.788 Base-Backbone interact. energy: -0.040 local terms energy: -56.991227 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -119.836272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.836272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.836272 (E_RNA) where: Base-Base interactions energy: -57.402 where: short stacking energy: -52.490 Base-Backbone interact. energy: -0.005 local terms energy: -62.429657 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -103.730040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.730040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.730040 (E_RNA) where: Base-Base interactions energy: -44.337 where: short stacking energy: -39.041 Base-Backbone interact. energy: -0.048 local terms energy: -59.344566 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -8.372 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -92.678329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.678329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.678329 (E_RNA) where: Base-Base interactions energy: -35.267 where: short stacking energy: -33.812 Base-Backbone interact. energy: -0.097 local terms energy: -57.315108 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -90.719095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.719095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.719095 (E_RNA) where: Base-Base interactions energy: -34.256 where: short stacking energy: -34.256 Base-Backbone interact. energy: -0.436 local terms energy: -56.027709 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -11.066 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -88.227184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.227184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.227184 (E_RNA) where: Base-Base interactions energy: -33.388 where: short stacking energy: -30.866 Base-Backbone interact. energy: -0.151 local terms energy: -54.688226 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -79.199400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.199400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.199400 (E_RNA) where: Base-Base interactions energy: -30.621 where: short stacking energy: -28.301 Base-Backbone interact. energy: -0.240 local terms energy: -48.338011 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -80.418750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.418750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.418750 (E_RNA) where: Base-Base interactions energy: -28.866 where: short stacking energy: -25.738 Base-Backbone interact. energy: -0.211 local terms energy: -51.341870 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -1.931 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: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -74.131471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.131471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.131471 (E_RNA) where: Base-Base interactions energy: -30.647 where: short stacking energy: -30.647 Base-Backbone interact. energy: -0.062 local terms energy: -43.421945 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -9.048 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -114.825363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.825363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.825363 (E_RNA) where: Base-Base interactions energy: -57.326 where: short stacking energy: -57.326 Base-Backbone interact. energy: -0.037 local terms energy: -57.463078 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -10.171 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -12.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -118.124038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.124038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.124038 (E_RNA) where: Base-Base interactions energy: -54.809 where: short stacking energy: -55.109 Base-Backbone interact. energy: -0.550 local terms energy: -62.764194 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -9.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -108.560709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.560709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.560709 (E_RNA) where: Base-Base interactions energy: -48.404 where: short stacking energy: -48.404 Base-Backbone interact. energy: 2.131 local terms energy: -62.287769 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -108.038691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.038691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.038691 (E_RNA) where: Base-Base interactions energy: -45.081 where: short stacking energy: -45.081 Base-Backbone interact. energy: -0.023 local terms energy: -62.934601 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -9.950 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: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -102.658330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.658330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.658330 (E_RNA) where: Base-Base interactions energy: -43.250 where: short stacking energy: -39.921 Base-Backbone interact. energy: -0.124 local terms energy: -59.284833 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -7.991 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: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -96.897090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.897090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.897090 (E_RNA) where: Base-Base interactions energy: -32.572 where: short stacking energy: -32.572 Base-Backbone interact. energy: -0.023 local terms energy: -64.301672 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -76.809119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.809119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.809119 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.234 Base-Backbone interact. energy: -0.349 local terms energy: -44.958945 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -9.279 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -2.524 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: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -82.511388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.511388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.511388 (E_RNA) where: Base-Base interactions energy: -35.877 where: short stacking energy: -34.091 Base-Backbone interact. energy: -0.488 local terms energy: -46.145886 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -9.940 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -77.490481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.490481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.490481 (E_RNA) where: Base-Base interactions energy: -27.334 where: short stacking energy: -23.923 Base-Backbone interact. energy: -0.095 local terms energy: -50.061652 where: bonds (distance) C4'-P energy: -10.044 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -5.546 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: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -63.657105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.657105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.657105 (E_RNA) where: Base-Base interactions energy: -26.581 where: short stacking energy: -19.003 Base-Backbone interact. energy: -0.221 local terms energy: -36.855444 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -2.303 tors. eta vs tors. theta energy: 1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -123.523892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.523892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.523892 (E_RNA) where: Base-Base interactions energy: -55.818 where: short stacking energy: -55.645 Base-Backbone interact. energy: -0.398 local terms energy: -67.308683 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -16.510 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: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -115.360119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.360119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.360119 (E_RNA) where: Base-Base interactions energy: -53.574 where: short stacking energy: -53.574 Base-Backbone interact. energy: -0.081 local terms energy: -61.704731 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -11.628 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -102.606580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.606580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.606580 (E_RNA) where: Base-Base interactions energy: -43.312 where: short stacking energy: -43.312 Base-Backbone interact. energy: -0.009 local terms energy: -59.285498 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -8.289 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: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -101.036368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.036368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.036368 (E_RNA) where: Base-Base interactions energy: -44.111 where: short stacking energy: -44.111 Base-Backbone interact. energy: -0.010 local terms energy: -56.915701 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -8.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -97.565265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.565265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.565265 (E_RNA) where: Base-Base interactions energy: -42.897 where: short stacking energy: -37.734 Base-Backbone interact. energy: 0.382 local terms energy: -55.049926 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -7.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -99.482235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.482235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.482235 (E_RNA) where: Base-Base interactions energy: -48.626 where: short stacking energy: -42.194 Base-Backbone interact. energy: -0.044 local terms energy: -50.811966 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -85.039005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.039005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.039005 (E_RNA) where: Base-Base interactions energy: -31.949 where: short stacking energy: -31.949 Base-Backbone interact. energy: -0.002 local terms energy: -53.088356 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -9.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -74.156999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.156999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.156999 (E_RNA) where: Base-Base interactions energy: -22.242 where: short stacking energy: -21.233 Base-Backbone interact. energy: -0.106 local terms energy: -51.809437 where: bonds (distance) C4'-P energy: -9.998 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -10.142 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -74.082253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.082253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.082253 (E_RNA) where: Base-Base interactions energy: -28.703 where: short stacking energy: -28.258 Base-Backbone interact. energy: -0.496 local terms energy: -44.883014 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -1.924 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: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -68.777930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.777930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.777930 (E_RNA) where: Base-Base interactions energy: -31.396 where: short stacking energy: -31.396 Base-Backbone interact. energy: -0.056 local terms energy: -37.326335 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -6.956 flat angles P-C4'-P energy: 0.205 tors. eta vs tors. theta energy: -8.026 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: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -122.090031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.090031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.090031 (E_RNA) where: Base-Base interactions energy: -54.352 where: short stacking energy: -52.077 Base-Backbone interact. energy: -0.002 local terms energy: -67.735801 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -15.947 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: 379 Temperature: 0.950000 Total energy: -109.530836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.530836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.530836 (E_RNA) where: Base-Base interactions energy: -46.293 where: short stacking energy: -45.906 Base-Backbone interact. energy: -0.034 local terms energy: -63.204086 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -13.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -110.075197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.075197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.075197 (E_RNA) where: Base-Base interactions energy: -47.362 where: short stacking energy: -47.362 Base-Backbone interact. energy: -0.047 local terms energy: -62.666471 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -10.072 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -101.591577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.591577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.591577 (E_RNA) where: Base-Base interactions energy: -44.559 where: short stacking energy: -42.560 Base-Backbone interact. energy: -0.091 local terms energy: -56.941284 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -96.877879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.877879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.877879 (E_RNA) where: Base-Base interactions energy: -41.170 where: short stacking energy: -40.324 Base-Backbone interact. energy: -0.043 local terms energy: -55.664331 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -10.211 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: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -96.470841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.470841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.470841 (E_RNA) where: Base-Base interactions energy: -41.007 where: short stacking energy: -37.486 Base-Backbone interact. energy: 0.058 local terms energy: -55.521264 where: bonds (distance) C4'-P energy: -10.647 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -12.012 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: 379 Temperature: 1.200000 Total energy: -95.950949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.950949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.950949 (E_RNA) where: Base-Base interactions energy: -42.933 where: short stacking energy: -42.933 Base-Backbone interact. energy: -0.005 local terms energy: -53.013264 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -9.219 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: 379 Temperature: 1.250000 Total energy: -82.593635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.593635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.593635 (E_RNA) where: Base-Base interactions energy: -34.360 where: short stacking energy: -32.393 Base-Backbone interact. energy: -0.185 local terms energy: -48.048795 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -4.175 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: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -77.073419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.073419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.073419 (E_RNA) where: Base-Base interactions energy: -32.708 where: short stacking energy: -32.708 Base-Backbone interact. energy: -0.145 local terms energy: -44.220946 where: bonds (distance) C4'-P energy: -7.366 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -70.140660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.140660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.140660 (E_RNA) where: Base-Base interactions energy: -26.837 where: short stacking energy: -26.837 Base-Backbone interact. energy: -0.039 local terms energy: -43.264922 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -120.996155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.996155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.996155 (E_RNA) where: Base-Base interactions energy: -53.122 where: short stacking energy: -50.727 Base-Backbone interact. energy: -0.940 local terms energy: -66.933909 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -12.875 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -115.815555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.815555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.815555 (E_RNA) where: Base-Base interactions energy: -52.300 where: short stacking energy: -50.491 Base-Backbone interact. energy: -0.025 local terms energy: -63.490223 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -7.372 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: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -115.637923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.637923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.637923 (E_RNA) where: Base-Base interactions energy: -52.584 where: short stacking energy: -52.584 Base-Backbone interact. energy: -0.002 local terms energy: -63.051925 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -13.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -96.197734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.197734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.197734 (E_RNA) where: Base-Base interactions energy: -39.270 where: short stacking energy: -37.428 Base-Backbone interact. energy: -0.321 local terms energy: -56.605865 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -10.127 flat angles P-C4'-P energy: -9.332 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: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -96.587405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.587405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.587405 (E_RNA) where: Base-Base interactions energy: -38.982 where: short stacking energy: -37.442 Base-Backbone interact. energy: -0.003 local terms energy: -57.602721 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -13.846 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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -91.937089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.937089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.937089 (E_RNA) where: Base-Base interactions energy: -44.257 where: short stacking energy: -39.259 Base-Backbone interact. energy: -0.157 local terms energy: -47.523072 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -3.343 tors. eta vs tors. theta energy: -6.801 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -82.395716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.395716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.395716 (E_RNA) where: Base-Base interactions energy: -32.956 where: short stacking energy: -32.681 Base-Backbone interact. energy: -0.062 local terms energy: -49.377981 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -8.696 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -5.616 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -74.584367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.584367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.584367 (E_RNA) where: Base-Base interactions energy: -35.773 where: short stacking energy: -34.781 Base-Backbone interact. energy: -0.250 local terms energy: -38.561180 where: bonds (distance) C4'-P energy: -11.037 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -10.017 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -76.433002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.433002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.433002 (E_RNA) where: Base-Base interactions energy: -33.904 where: short stacking energy: -33.779 Base-Backbone interact. energy: -0.076 local terms energy: -42.452928 where: bonds (distance) C4'-P energy: -6.882 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -3.895 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: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -73.119776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.119776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.119776 (E_RNA) where: Base-Base interactions energy: -33.593 where: short stacking energy: -33.593 Base-Backbone interact. energy: -0.630 local terms energy: -38.897599 where: bonds (distance) C4'-P energy: -7.806 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -115.002249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.002249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.002249 (E_RNA) where: Base-Base interactions energy: -50.785 where: short stacking energy: -50.785 Base-Backbone interact. energy: -0.002 local terms energy: -64.215176 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -118.124047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.124047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.124047 (E_RNA) where: Base-Base interactions energy: -48.857 where: short stacking energy: -48.857 Base-Backbone interact. energy: -0.000 local terms energy: -69.266433 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -13.033 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: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -112.946688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.946688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.946688 (E_RNA) where: Base-Base interactions energy: -47.016 where: short stacking energy: -47.016 Base-Backbone interact. energy: -0.025 local terms energy: -65.904907 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -13.464 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -106.696155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.696155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.696155 (E_RNA) where: Base-Base interactions energy: -55.041 where: short stacking energy: -54.278 Base-Backbone interact. energy: -0.087 local terms energy: -51.568057 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -7.673 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -11.057 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: 381 Temperature: 1.100000 Total energy: -98.185046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.185046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.185046 (E_RNA) where: Base-Base interactions energy: -39.522 where: short stacking energy: -39.522 Base-Backbone interact. energy: -0.101 local terms energy: -58.562249 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -96.410333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.410333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.410333 (E_RNA) where: Base-Base interactions energy: -37.629 where: short stacking energy: -37.629 Base-Backbone interact. energy: -0.009 local terms energy: -58.772632 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -85.633167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.633167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.633167 (E_RNA) where: Base-Base interactions energy: -37.493 where: short stacking energy: -37.009 Base-Backbone interact. energy: -0.021 local terms energy: -48.118901 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -84.087649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.087649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.087649 (E_RNA) where: Base-Base interactions energy: -34.678 where: short stacking energy: -33.059 Base-Backbone interact. energy: -0.090 local terms energy: -49.320230 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -70.959318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.959318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.959318 (E_RNA) where: Base-Base interactions energy: -29.342 where: short stacking energy: -29.342 Base-Backbone interact. energy: -0.077 local terms energy: -41.540550 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -6.680 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -5.092 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: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -71.885564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.885564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.885564 (E_RNA) where: Base-Base interactions energy: -26.754 where: short stacking energy: -26.854 Base-Backbone interact. energy: -0.014 local terms energy: -45.117954 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -9.483 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -122.825411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.825411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.825411 (E_RNA) where: Base-Base interactions energy: -58.531 where: short stacking energy: -55.919 Base-Backbone interact. energy: 0.862 local terms energy: -65.156211 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -102.384607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.384607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.384607 (E_RNA) where: Base-Base interactions energy: -52.621 where: short stacking energy: -52.621 Base-Backbone interact. energy: -0.040 local terms energy: -49.723571 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -102.796418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.796418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.796418 (E_RNA) where: Base-Base interactions energy: -50.846 where: short stacking energy: -45.020 Base-Backbone interact. energy: -0.199 local terms energy: -51.751514 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -6.776 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: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -105.734095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.734095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.734095 (E_RNA) where: Base-Base interactions energy: -52.104 where: short stacking energy: -50.416 Base-Backbone interact. energy: -0.121 local terms energy: -53.508297 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -91.669509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.669509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.669509 (E_RNA) where: Base-Base interactions energy: -32.460 where: short stacking energy: -31.378 Base-Backbone interact. energy: -0.319 local terms energy: -58.890112 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -102.232359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.232359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.232359 (E_RNA) where: Base-Base interactions energy: -43.351 where: short stacking energy: -38.569 Base-Backbone interact. energy: -0.074 local terms energy: -58.807810 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -87.991381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.991381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.991381 (E_RNA) where: Base-Base interactions energy: -39.183 where: short stacking energy: -35.523 Base-Backbone interact. energy: -1.114 local terms energy: -47.694303 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -11.132 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -79.395453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.395453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.395453 (E_RNA) where: Base-Base interactions energy: -29.821 where: short stacking energy: -19.414 Base-Backbone interact. energy: -0.341 local terms energy: -49.233281 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -77.791421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.791421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.791421 (E_RNA) where: Base-Base interactions energy: -33.607 where: short stacking energy: -32.634 Base-Backbone interact. energy: -0.014 local terms energy: -44.170401 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -10.100 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -66.423373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.423373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.423373 (E_RNA) where: Base-Base interactions energy: -21.773 where: short stacking energy: -21.212 Base-Backbone interact. energy: -0.243 local terms energy: -44.407625 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -131.509373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.509373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.509373 (E_RNA) where: Base-Base interactions energy: -63.900 where: short stacking energy: -63.900 Base-Backbone interact. energy: -0.239 local terms energy: -67.370824 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -12.951 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: 383 Temperature: 0.950000 Total energy: -120.516555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.516555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.516555 (E_RNA) where: Base-Base interactions energy: -55.668 where: short stacking energy: -55.668 Base-Backbone interact. energy: -0.017 local terms energy: -64.832315 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -15.924 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -119.833111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.833111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.833111 (E_RNA) where: Base-Base interactions energy: -55.121 where: short stacking energy: -55.121 Base-Backbone interact. energy: -0.045 local terms energy: -64.667766 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -110.166607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.166607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.166607 (E_RNA) where: Base-Base interactions energy: -49.030 where: short stacking energy: -45.103 Base-Backbone interact. energy: -0.037 local terms energy: -61.099243 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -99.868317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.868317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.868317 (E_RNA) where: Base-Base interactions energy: -51.223 where: short stacking energy: -50.032 Base-Backbone interact. energy: -0.215 local terms energy: -48.430404 where: bonds (distance) C4'-P energy: -8.901 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -10.131 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -100.164400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.164400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.164400 (E_RNA) where: Base-Base interactions energy: -43.787 where: short stacking energy: -43.787 Base-Backbone interact. energy: -0.052 local terms energy: -56.325286 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -10.258 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -90.962577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.962577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.962577 (E_RNA) where: Base-Base interactions energy: -35.113 where: short stacking energy: -34.560 Base-Backbone interact. energy: 0.502 local terms energy: -56.351760 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -10.446 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -6.050 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: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -78.633519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.633519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.633519 (E_RNA) where: Base-Base interactions energy: -26.980 where: short stacking energy: -26.980 Base-Backbone interact. energy: -0.044 local terms energy: -51.609189 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -11.017 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -86.805934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.805934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.805934 (E_RNA) where: Base-Base interactions energy: -30.103 where: short stacking energy: -30.103 Base-Backbone interact. energy: 0.565 local terms energy: -57.268042 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -10.959 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -70.639121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.639121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.639121 (E_RNA) where: Base-Base interactions energy: -23.553 where: short stacking energy: -23.553 Base-Backbone interact. energy: -0.126 local terms energy: -46.959890 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -124.841116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.841116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.841116 (E_RNA) where: Base-Base interactions energy: -57.965 where: short stacking energy: -57.965 Base-Backbone interact. energy: -0.002 local terms energy: -66.874617 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -111.465803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.465803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.465803 (E_RNA) where: Base-Base interactions energy: -46.626 where: short stacking energy: -46.626 Base-Backbone interact. energy: -0.075 local terms energy: -64.763916 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -109.559028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.559028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.559028 (E_RNA) where: Base-Base interactions energy: -49.902 where: short stacking energy: -46.483 Base-Backbone interact. energy: 1.651 local terms energy: -61.307791 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -116.240103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.240103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.240103 (E_RNA) where: Base-Base interactions energy: -56.889 where: short stacking energy: -56.889 Base-Backbone interact. energy: 1.298 local terms energy: -60.649077 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -14.336 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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -96.967083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.967083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.967083 (E_RNA) where: Base-Base interactions energy: -49.138 where: short stacking energy: -49.138 Base-Backbone interact. energy: 0.153 local terms energy: -47.982680 where: bonds (distance) C4'-P energy: -8.294 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -10.179 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: 384 Temperature: 1.150000 Total energy: -105.695291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.695291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.695291 (E_RNA) where: Base-Base interactions energy: -46.548 where: short stacking energy: -46.548 Base-Backbone interact. energy: -0.005 local terms energy: -59.142381 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -7.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -89.177197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.177197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.177197 (E_RNA) where: Base-Base interactions energy: -40.306 where: short stacking energy: -40.306 Base-Backbone interact. energy: -0.043 local terms energy: -48.827471 where: bonds (distance) C4'-P energy: -8.637 bonds (distance) P-C4' energy: -9.855 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -82.284878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.284878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.284878 (E_RNA) where: Base-Base interactions energy: -35.773 where: short stacking energy: -34.089 Base-Backbone interact. energy: 1.584 local terms energy: -48.095805 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -9.307 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -61.088732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.088732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.088732 (E_RNA) where: Base-Base interactions energy: -19.491 where: short stacking energy: -18.738 Base-Backbone interact. energy: -0.089 local terms energy: -41.509042 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -9.842 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -0.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -82.048581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.048581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.048581 (E_RNA) where: Base-Base interactions energy: -35.251 where: short stacking energy: -35.060 Base-Backbone interact. energy: -0.095 local terms energy: -46.702487 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -123.849221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.849221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.849221 (E_RNA) where: Base-Base interactions energy: -53.960 where: short stacking energy: -53.960 Base-Backbone interact. energy: -0.006 local terms energy: -69.882579 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -13.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -115.590438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.590438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.590438 (E_RNA) where: Base-Base interactions energy: -57.252 where: short stacking energy: -57.252 Base-Backbone interact. energy: -0.024 local terms energy: -58.314089 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -9.574 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -105.705375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.705375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.705375 (E_RNA) where: Base-Base interactions energy: -53.569 where: short stacking energy: -41.813 Base-Backbone interact. energy: -0.404 local terms energy: -51.732407 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -109.741451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.741451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.741451 (E_RNA) where: Base-Base interactions energy: -47.479 where: short stacking energy: -47.479 Base-Backbone interact. energy: -0.880 local terms energy: -61.382170 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -11.848 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -92.170417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.170417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.170417 (E_RNA) where: Base-Base interactions energy: -39.348 where: short stacking energy: -34.197 Base-Backbone interact. energy: -0.314 local terms energy: -52.508793 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -98.124316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.124316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.124316 (E_RNA) where: Base-Base interactions energy: -49.311 where: short stacking energy: -49.311 Base-Backbone interact. energy: -1.452 local terms energy: -47.361126 where: bonds (distance) C4'-P energy: -8.931 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -9.599 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -99.951159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.951159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.951159 (E_RNA) where: Base-Base interactions energy: -41.788 where: short stacking energy: -38.310 Base-Backbone interact. energy: -0.288 local terms energy: -57.875012 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -10.623 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -9.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -81.487683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.487683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.487683 (E_RNA) where: Base-Base interactions energy: -34.519 where: short stacking energy: -33.667 Base-Backbone interact. energy: -0.579 local terms energy: -46.389465 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -4.243 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: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -80.857112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.857112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.857112 (E_RNA) where: Base-Base interactions energy: -35.068 where: short stacking energy: -30.888 Base-Backbone interact. energy: -0.132 local terms energy: -45.656751 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -5.681 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -72.491101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.491101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.491101 (E_RNA) where: Base-Base interactions energy: -26.175 where: short stacking energy: -26.175 Base-Backbone interact. energy: -0.043 local terms energy: -46.273154 where: bonds (distance) C4'-P energy: -9.171 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -126.560533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.560533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.560533 (E_RNA) where: Base-Base interactions energy: -59.908 where: short stacking energy: -59.908 Base-Backbone interact. energy: -0.001 local terms energy: -66.651902 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -120.307274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.307274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.307274 (E_RNA) where: Base-Base interactions energy: -53.451 where: short stacking energy: -53.451 Base-Backbone interact. energy: -0.013 local terms energy: -66.843096 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -15.349 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: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -105.746173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.746173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.746173 (E_RNA) where: Base-Base interactions energy: -48.918 where: short stacking energy: -46.830 Base-Backbone interact. energy: -0.014 local terms energy: -56.814862 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -103.098339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.098339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.098339 (E_RNA) where: Base-Base interactions energy: -38.586 where: short stacking energy: -38.179 Base-Backbone interact. energy: -0.117 local terms energy: -64.395687 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -11.244 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: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -108.204448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.204448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.204448 (E_RNA) where: Base-Base interactions energy: -48.914 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.051 local terms energy: -59.239312 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -10.218 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -85.330956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.330956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.330956 (E_RNA) where: Base-Base interactions energy: -29.764 where: short stacking energy: -23.747 Base-Backbone interact. energy: -0.194 local terms energy: -55.372205 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -11.575 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: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -83.762962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.762962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.762962 (E_RNA) where: Base-Base interactions energy: -40.750 where: short stacking energy: -38.870 Base-Backbone interact. energy: -0.223 local terms energy: -42.789460 where: bonds (distance) C4'-P energy: -6.101 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -2.988 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: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -74.117224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.117224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.117224 (E_RNA) where: Base-Base interactions energy: -36.635 where: short stacking energy: -36.635 Base-Backbone interact. energy: -0.078 local terms energy: -37.404204 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -6.511 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -81.431619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.431619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.431619 (E_RNA) where: Base-Base interactions energy: -37.939 where: short stacking energy: -31.107 Base-Backbone interact. energy: 0.640 local terms energy: -44.132372 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -2.157 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -72.481185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.481185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.481185 (E_RNA) where: Base-Base interactions energy: -28.189 where: short stacking energy: -23.472 Base-Backbone interact. energy: -0.110 local terms energy: -44.181774 where: bonds (distance) C4'-P energy: -9.200 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -3.301 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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -122.452056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.452056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.452056 (E_RNA) where: Base-Base interactions energy: -54.700 where: short stacking energy: -54.700 Base-Backbone interact. energy: -0.001 local terms energy: -67.751066 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -116.668838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.668838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.668838 (E_RNA) where: Base-Base interactions energy: -56.339 where: short stacking energy: -52.291 Base-Backbone interact. energy: -0.105 local terms energy: -60.224921 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -11.316 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -116.790208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.790208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.790208 (E_RNA) where: Base-Base interactions energy: -54.912 where: short stacking energy: -54.912 Base-Backbone interact. energy: -0.155 local terms energy: -61.723287 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -106.789774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.789774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.789774 (E_RNA) where: Base-Base interactions energy: -51.795 where: short stacking energy: -48.591 Base-Backbone interact. energy: -0.164 local terms energy: -54.830413 where: bonds (distance) C4'-P energy: -9.000 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -10.052 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: 387 Temperature: 1.100000 Total energy: -106.520464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.520464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.520464 (E_RNA) where: Base-Base interactions energy: -46.992 where: short stacking energy: -45.113 Base-Backbone interact. energy: -0.075 local terms energy: -59.453425 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -87.080600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.080600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.080600 (E_RNA) where: Base-Base interactions energy: -32.981 where: short stacking energy: -32.785 Base-Backbone interact. energy: -0.082 local terms energy: -54.017536 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -85.013118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.013118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.013118 (E_RNA) where: Base-Base interactions energy: -35.214 where: short stacking energy: -34.378 Base-Backbone interact. energy: -0.043 local terms energy: -49.756260 where: bonds (distance) C4'-P energy: -4.732 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -8.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -72.924541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.924541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.924541 (E_RNA) where: Base-Base interactions energy: -26.941 where: short stacking energy: -26.941 Base-Backbone interact. energy: -0.096 local terms energy: -45.887343 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -0.519 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: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -72.396553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.396553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.396553 (E_RNA) where: Base-Base interactions energy: -28.808 where: short stacking energy: -27.058 Base-Backbone interact. energy: -0.138 local terms energy: -43.450989 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -2.359 tors. eta vs tors. theta energy: -3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -72.006521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.006521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.006521 (E_RNA) where: Base-Base interactions energy: -21.403 where: short stacking energy: -21.403 Base-Backbone interact. energy: -0.096 local terms energy: -50.507678 where: bonds (distance) C4'-P energy: -10.486 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -118.794471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.794471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.794471 (E_RNA) where: Base-Base interactions energy: -54.596 where: short stacking energy: -54.510 Base-Backbone interact. energy: -0.157 local terms energy: -64.041407 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -121.956874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.956874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.956874 (E_RNA) where: Base-Base interactions energy: -59.573 where: short stacking energy: -58.965 Base-Backbone interact. energy: -0.854 local terms energy: -61.530182 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -118.428313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.428313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.428313 (E_RNA) where: Base-Base interactions energy: -52.507 where: short stacking energy: -48.432 Base-Backbone interact. energy: -0.000 local terms energy: -65.921607 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -12.700 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -122.105178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.105178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.105178 (E_RNA) where: Base-Base interactions energy: -62.668 where: short stacking energy: -62.087 Base-Backbone interact. energy: -0.000 local terms energy: -59.437350 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -9.043 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -15.870 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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -92.637386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.637386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.637386 (E_RNA) where: Base-Base interactions energy: -36.565 where: short stacking energy: -36.653 Base-Backbone interact. energy: -0.139 local terms energy: -55.933084 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -95.031357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.031357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.031357 (E_RNA) where: Base-Base interactions energy: -31.972 where: short stacking energy: -31.006 Base-Backbone interact. energy: -0.120 local terms energy: -62.939332 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -77.396219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.396219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.396219 (E_RNA) where: Base-Base interactions energy: -30.179 where: short stacking energy: -30.179 Base-Backbone interact. energy: -0.272 local terms energy: -46.944820 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -83.167377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.167377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.167377 (E_RNA) where: Base-Base interactions energy: -35.777 where: short stacking energy: -35.777 Base-Backbone interact. energy: 1.334 local terms energy: -48.724362 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -9.243 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -75.412068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.412068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.412068 (E_RNA) where: Base-Base interactions energy: -32.860 where: short stacking energy: -31.749 Base-Backbone interact. energy: -0.706 local terms energy: -41.846585 where: bonds (distance) C4'-P energy: -8.053 bonds (distance) P-C4' energy: -10.722 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: -7.149 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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -72.007849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.007849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.007849 (E_RNA) where: Base-Base interactions energy: -27.630 where: short stacking energy: -27.630 Base-Backbone interact. energy: -0.254 local terms energy: -44.124418 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -2.162 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: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -120.428800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.428800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.428800 (E_RNA) where: Base-Base interactions energy: -53.430 where: short stacking energy: -51.767 Base-Backbone interact. energy: -0.388 local terms energy: -66.611176 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -122.977335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.977335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.977335 (E_RNA) where: Base-Base interactions energy: -51.042 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.006 local terms energy: -71.929657 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -97.691641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.691641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.691641 (E_RNA) where: Base-Base interactions energy: -40.391 where: short stacking energy: -40.391 Base-Backbone interact. energy: -0.405 local terms energy: -56.895504 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -95.650384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.650384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.650384 (E_RNA) where: Base-Base interactions energy: -33.988 where: short stacking energy: -32.076 Base-Backbone interact. energy: -0.388 local terms energy: -61.274176 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -91.912485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.912485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.912485 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -39.914 Base-Backbone interact. energy: -0.014 local terms energy: -51.984427 where: bonds (distance) C4'-P energy: -9.559 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -96.916015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.916015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.916015 (E_RNA) where: Base-Base interactions energy: -40.861 where: short stacking energy: -37.251 Base-Backbone interact. energy: 0.818 local terms energy: -56.872877 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -8.008 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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -79.848625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.848625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.848625 (E_RNA) where: Base-Base interactions energy: -27.087 where: short stacking energy: -26.802 Base-Backbone interact. energy: -0.382 local terms energy: -52.380164 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: 2.273 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: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -83.960866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.960866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.960866 (E_RNA) where: Base-Base interactions energy: -39.791 where: short stacking energy: -39.791 Base-Backbone interact. energy: -0.030 local terms energy: -44.140399 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -4.676 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -4.020 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: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -84.952079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.952079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.952079 (E_RNA) where: Base-Base interactions energy: -35.898 where: short stacking energy: -31.556 Base-Backbone interact. energy: 0.050 local terms energy: -49.103421 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -72.264609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.264609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.264609 (E_RNA) where: Base-Base interactions energy: -28.499 where: short stacking energy: -28.499 Base-Backbone interact. energy: -0.103 local terms energy: -43.663234 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -132.382797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.382797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.382797 (E_RNA) where: Base-Base interactions energy: -62.423 where: short stacking energy: -61.368 Base-Backbone interact. energy: -0.290 local terms energy: -69.669908 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -129.714731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.714731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.714731 (E_RNA) where: Base-Base interactions energy: -64.800 where: short stacking energy: -60.650 Base-Backbone interact. energy: -0.018 local terms energy: -64.896566 where: bonds (distance) C4'-P energy: -9.809 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -12.186 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -110.086541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.086541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.086541 (E_RNA) where: Base-Base interactions energy: -50.942 where: short stacking energy: -50.942 Base-Backbone interact. energy: -0.750 local terms energy: -58.394676 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -11.103 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: 390 Temperature: 1.050000 Total energy: -92.444485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.444485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.444485 (E_RNA) where: Base-Base interactions energy: -38.629 where: short stacking energy: -37.576 Base-Backbone interact. energy: -0.147 local terms energy: -53.667874 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -95.154990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.154990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.154990 (E_RNA) where: Base-Base interactions energy: -38.378 where: short stacking energy: -33.782 Base-Backbone interact. energy: -0.353 local terms energy: -56.424066 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -6.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -85.806011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.806011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.806011 (E_RNA) where: Base-Base interactions energy: -38.362 where: short stacking energy: -33.844 Base-Backbone interact. energy: -0.863 local terms energy: -46.580234 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -9.250 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: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -94.023114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.023114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.023114 (E_RNA) where: Base-Base interactions energy: -40.279 where: short stacking energy: -40.279 Base-Backbone interact. energy: -0.077 local terms energy: -53.666745 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -93.931047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.931047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.931047 (E_RNA) where: Base-Base interactions energy: -42.041 where: short stacking energy: -41.331 Base-Backbone interact. energy: -0.150 local terms energy: -51.739371 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -3.573 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: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -71.118336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.118336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.118336 (E_RNA) where: Base-Base interactions energy: -27.305 where: short stacking energy: -27.305 Base-Backbone interact. energy: -0.315 local terms energy: -43.498579 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -10.604 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -3.646 tors. eta vs tors. theta energy: -3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -71.068710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.068710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.068710 (E_RNA) where: Base-Base interactions energy: -24.960 where: short stacking energy: -24.960 Base-Backbone interact. energy: -0.260 local terms energy: -45.849309 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -8.731 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -129.186002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.186002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.186002 (E_RNA) where: Base-Base interactions energy: -64.670 where: short stacking energy: -64.670 Base-Backbone interact. energy: -0.100 local terms energy: -64.415721 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -114.108199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.108199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.108199 (E_RNA) where: Base-Base interactions energy: -59.224 where: short stacking energy: -47.714 Base-Backbone interact. energy: -0.556 local terms energy: -54.328185 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -115.543835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.543835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.543835 (E_RNA) where: Base-Base interactions energy: -54.674 where: short stacking energy: -54.674 Base-Backbone interact. energy: -0.020 local terms energy: -60.850376 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -11.246 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: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -107.037523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.037523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.037523 (E_RNA) where: Base-Base interactions energy: -47.856 where: short stacking energy: -47.856 Base-Backbone interact. energy: -0.008 local terms energy: -59.173822 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -90.661420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.661420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.661420 (E_RNA) where: Base-Base interactions energy: -42.116 where: short stacking energy: -38.272 Base-Backbone interact. energy: -1.295 local terms energy: -47.250961 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -11.582 flat angles C4'-P-C4' energy: -11.478 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -6.047 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -93.026761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.026761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.026761 (E_RNA) where: Base-Base interactions energy: -38.488 where: short stacking energy: -35.822 Base-Backbone interact. energy: -0.996 local terms energy: -53.541817 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -82.546300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.546300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.546300 (E_RNA) where: Base-Base interactions energy: -41.531 where: short stacking energy: -37.078 Base-Backbone interact. energy: -0.993 local terms energy: -40.022544 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -1.161 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -83.373244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.373244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.373244 (E_RNA) where: Base-Base interactions energy: -29.831 where: short stacking energy: -29.831 Base-Backbone interact. energy: -0.509 local terms energy: -53.033306 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -79.025016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.025016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.025016 (E_RNA) where: Base-Base interactions energy: -32.450 where: short stacking energy: -26.678 Base-Backbone interact. energy: -0.102 local terms energy: -46.473025 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -64.543182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.543182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.543182 (E_RNA) where: Base-Base interactions energy: -21.910 where: short stacking energy: -16.868 Base-Backbone interact. energy: -0.239 local terms energy: -42.394590 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -6.823 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: 4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -130.723418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.723418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.723418 (E_RNA) where: Base-Base interactions energy: -59.332 where: short stacking energy: -59.332 Base-Backbone interact. energy: -0.057 local terms energy: -71.334590 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -120.367394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.367394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.367394 (E_RNA) where: Base-Base interactions energy: -58.047 where: short stacking energy: -58.047 Base-Backbone interact. energy: -0.077 local terms energy: -62.243680 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -16.679 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -112.369855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.369855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.369855 (E_RNA) where: Base-Base interactions energy: -54.636 where: short stacking energy: -52.316 Base-Backbone interact. energy: -0.674 local terms energy: -57.059962 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -11.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -97.617203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.617203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.617203 (E_RNA) where: Base-Base interactions energy: -40.890 where: short stacking energy: -38.391 Base-Backbone interact. energy: -0.839 local terms energy: -55.889014 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -106.289109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.289109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.289109 (E_RNA) where: Base-Base interactions energy: -47.382 where: short stacking energy: -42.724 Base-Backbone interact. energy: 0.756 local terms energy: -59.663512 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -4.722 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: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -94.109623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.109623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.109623 (E_RNA) where: Base-Base interactions energy: -36.934 where: short stacking energy: -32.817 Base-Backbone interact. energy: -0.104 local terms energy: -57.071410 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -6.536 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: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -84.633780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.633780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.633780 (E_RNA) where: Base-Base interactions energy: -36.351 where: short stacking energy: -36.328 Base-Backbone interact. energy: -0.037 local terms energy: -48.245468 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -10.691 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -84.480242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.480242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.480242 (E_RNA) where: Base-Base interactions energy: -33.236 where: short stacking energy: -32.805 Base-Backbone interact. energy: -0.420 local terms energy: -50.824279 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -69.506372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.506372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.506372 (E_RNA) where: Base-Base interactions energy: -25.268 where: short stacking energy: -25.668 Base-Backbone interact. energy: -0.136 local terms energy: -44.102013 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: 0.491 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: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -79.505111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.505111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.505111 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.065 local terms energy: -45.731804 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -7.030 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -128.111667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.111667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.111667 (E_RNA) where: Base-Base interactions energy: -60.762 where: short stacking energy: -60.762 Base-Backbone interact. energy: -0.005 local terms energy: -67.343928 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -113.354492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.354492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.354492 (E_RNA) where: Base-Base interactions energy: -53.789 where: short stacking energy: -48.510 Base-Backbone interact. energy: -0.260 local terms energy: -59.305011 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -10.388 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -107.371595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.371595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.371595 (E_RNA) where: Base-Base interactions energy: -47.840 where: short stacking energy: -47.840 Base-Backbone interact. energy: -0.013 local terms energy: -59.518597 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -8.098 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: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -105.729018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.729018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.729018 (E_RNA) where: Base-Base interactions energy: -50.689 where: short stacking energy: -48.416 Base-Backbone interact. energy: -0.013 local terms energy: -55.027395 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -10.144 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -88.472758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.472758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.472758 (E_RNA) where: Base-Base interactions energy: -40.461 where: short stacking energy: -40.461 Base-Backbone interact. energy: -0.089 local terms energy: -47.922569 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -3.183 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: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -87.876781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.876781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.876781 (E_RNA) where: Base-Base interactions energy: -39.326 where: short stacking energy: -39.326 Base-Backbone interact. energy: -0.007 local terms energy: -48.544181 where: bonds (distance) C4'-P energy: -8.936 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -76.446960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.446960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.446960 (E_RNA) where: Base-Base interactions energy: -30.823 where: short stacking energy: -28.999 Base-Backbone interact. energy: -0.014 local terms energy: -45.610215 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -10.660 flat angles C4'-P-C4' energy: -10.833 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -89.988459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.988459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.988459 (E_RNA) where: Base-Base interactions energy: -37.371 where: short stacking energy: -37.371 Base-Backbone interact. energy: -0.002 local terms energy: -52.615127 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -68.973584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.973584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.973584 (E_RNA) where: Base-Base interactions energy: -23.033 where: short stacking energy: -18.646 Base-Backbone interact. energy: -0.599 local terms energy: -45.341257 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -71.973138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.973138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.973138 (E_RNA) where: Base-Base interactions energy: -21.632 where: short stacking energy: -21.632 Base-Backbone interact. energy: -0.100 local terms energy: -50.240721 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -129.504455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.504455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.504455 (E_RNA) where: Base-Base interactions energy: -58.049 where: short stacking energy: -58.049 Base-Backbone interact. energy: -0.007 local terms energy: -71.449319 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -132.372025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.372025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.372025 (E_RNA) where: Base-Base interactions energy: -64.407 where: short stacking energy: -64.407 Base-Backbone interact. energy: -0.035 local terms energy: -67.930016 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -127.599018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.599018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.599018 (E_RNA) where: Base-Base interactions energy: -63.983 where: short stacking energy: -62.615 Base-Backbone interact. energy: 0.060 local terms energy: -63.676390 where: bonds (distance) C4'-P energy: -10.660 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -99.066760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.066760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.066760 (E_RNA) where: Base-Base interactions energy: -39.237 where: short stacking energy: -39.237 Base-Backbone interact. energy: -0.063 local terms energy: -59.766410 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -10.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -94.002836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.002836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.002836 (E_RNA) where: Base-Base interactions energy: -41.019 where: short stacking energy: -38.920 Base-Backbone interact. energy: -0.048 local terms energy: -52.935417 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -81.919913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.919913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.919913 (E_RNA) where: Base-Base interactions energy: -38.875 where: short stacking energy: -33.593 Base-Backbone interact. energy: 0.539 local terms energy: -43.583338 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -0.406 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: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -89.797230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.797230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.797230 (E_RNA) where: Base-Base interactions energy: -41.506 where: short stacking energy: -41.161 Base-Backbone interact. energy: -0.068 local terms energy: -48.223362 where: bonds (distance) C4'-P energy: -8.254 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -9.435 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -9.703 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -76.869946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.869946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.869946 (E_RNA) where: Base-Base interactions energy: -30.926 where: short stacking energy: -31.427 Base-Backbone interact. energy: -0.471 local terms energy: -45.473180 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -80.490954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.490954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.490954 (E_RNA) where: Base-Base interactions energy: -31.358 where: short stacking energy: -31.358 Base-Backbone interact. energy: -0.031 local terms energy: -49.102502 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -9.513 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -70.263851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.263851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.263851 (E_RNA) where: Base-Base interactions energy: -28.855 where: short stacking energy: -24.380 Base-Backbone interact. energy: -0.236 local terms energy: -41.172473 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -138.160971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.160971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.160971 (E_RNA) where: Base-Base interactions energy: -62.851 where: short stacking energy: -62.851 Base-Backbone interact. energy: -0.000 local terms energy: -75.310116 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -114.569596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.569596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.569596 (E_RNA) where: Base-Base interactions energy: -48.513 where: short stacking energy: -48.513 Base-Backbone interact. energy: -0.055 local terms energy: -66.001938 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -10.894 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -112.905132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.905132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.905132 (E_RNA) where: Base-Base interactions energy: -54.748 where: short stacking energy: -54.748 Base-Backbone interact. energy: -0.008 local terms energy: -58.148206 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -8.026 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -13.179 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: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -101.958339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.958339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.958339 (E_RNA) where: Base-Base interactions energy: -39.615 where: short stacking energy: -39.615 Base-Backbone interact. energy: -0.078 local terms energy: -62.265365 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -101.207201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.207201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.207201 (E_RNA) where: Base-Base interactions energy: -41.492 where: short stacking energy: -41.992 Base-Backbone interact. energy: -0.363 local terms energy: -59.352042 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -13.353 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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -88.778481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.778481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.778481 (E_RNA) where: Base-Base interactions energy: -36.982 where: short stacking energy: -33.794 Base-Backbone interact. energy: -0.076 local terms energy: -51.720992 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -5.192 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -85.380542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.380542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.380542 (E_RNA) where: Base-Base interactions energy: -32.605 where: short stacking energy: -32.605 Base-Backbone interact. energy: -0.016 local terms energy: -52.759840 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -86.288415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.288415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.288415 (E_RNA) where: Base-Base interactions energy: -40.181 where: short stacking energy: -41.201 Base-Backbone interact. energy: -0.109 local terms energy: -45.998224 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -6.270 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -70.971715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.971715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.971715 (E_RNA) where: Base-Base interactions energy: -30.871 where: short stacking energy: -30.704 Base-Backbone interact. energy: -0.165 local terms energy: -39.935441 where: bonds (distance) C4'-P energy: -8.869 bonds (distance) P-C4' energy: -9.457 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -66.461680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.461680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.461680 (E_RNA) where: Base-Base interactions energy: -28.775 where: short stacking energy: -28.775 Base-Backbone interact. energy: -0.172 local terms energy: -37.514361 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -139.462416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.462416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.462416 (E_RNA) where: Base-Base interactions energy: -67.353 where: short stacking energy: -67.353 Base-Backbone interact. energy: -0.000 local terms energy: -72.109264 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -117.303216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.303216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.303216 (E_RNA) where: Base-Base interactions energy: -50.775 where: short stacking energy: -45.675 Base-Backbone interact. energy: -0.864 local terms energy: -65.664205 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -107.886800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.886800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.886800 (E_RNA) where: Base-Base interactions energy: -49.033 where: short stacking energy: -45.048 Base-Backbone interact. energy: -0.014 local terms energy: -58.839921 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -98.809993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.809993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.809993 (E_RNA) where: Base-Base interactions energy: -44.008 where: short stacking energy: -42.260 Base-Backbone interact. energy: -0.041 local terms energy: -54.761094 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -8.949 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: 396 Temperature: 1.100000 Total energy: -96.293496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.293496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.293496 (E_RNA) where: Base-Base interactions energy: -38.933 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.002 local terms energy: -57.358518 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -10.198 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -87.183888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.183888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.183888 (E_RNA) where: Base-Base interactions energy: -33.066 where: short stacking energy: -33.066 Base-Backbone interact. energy: -0.039 local terms energy: -54.078721 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -9.996 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -12.215 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: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -86.021094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.021094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.021094 (E_RNA) where: Base-Base interactions energy: -34.719 where: short stacking energy: -34.479 Base-Backbone interact. energy: -0.317 local terms energy: -50.984876 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -79.716390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.716390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.716390 (E_RNA) where: Base-Base interactions energy: -28.123 where: short stacking energy: -28.123 Base-Backbone interact. energy: -0.043 local terms energy: -51.550436 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -81.785645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.785645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.785645 (E_RNA) where: Base-Base interactions energy: -27.716 where: short stacking energy: -24.429 Base-Backbone interact. energy: -0.177 local terms energy: -53.893033 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -72.375972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.375972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.375972 (E_RNA) where: Base-Base interactions energy: -30.774 where: short stacking energy: -30.754 Base-Backbone interact. energy: 0.252 local terms energy: -41.854256 where: bonds (distance) C4'-P energy: -6.411 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -115.827231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.827231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.827231 (E_RNA) where: Base-Base interactions energy: -59.010 where: short stacking energy: -54.463 Base-Backbone interact. energy: -0.040 local terms energy: -56.777190 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -9.963 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -130.908253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.908253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.908253 (E_RNA) where: Base-Base interactions energy: -67.002 where: short stacking energy: -67.002 Base-Backbone interact. energy: -0.000 local terms energy: -63.906622 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -104.806569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.806569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.806569 (E_RNA) where: Base-Base interactions energy: -47.740 where: short stacking energy: -46.616 Base-Backbone interact. energy: -0.356 local terms energy: -56.709954 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -91.791615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.791615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.791615 (E_RNA) where: Base-Base interactions energy: -36.486 where: short stacking energy: -36.059 Base-Backbone interact. energy: -0.005 local terms energy: -55.300249 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -11.647 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: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -92.083513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.083513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.083513 (E_RNA) where: Base-Base interactions energy: -37.798 where: short stacking energy: -32.203 Base-Backbone interact. energy: -0.332 local terms energy: -53.952776 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -101.657648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.657648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.657648 (E_RNA) where: Base-Base interactions energy: -49.131 where: short stacking energy: -49.131 Base-Backbone interact. energy: -0.015 local terms energy: -52.511494 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -8.553 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -13.084 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: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -78.715355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.715355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.715355 (E_RNA) where: Base-Base interactions energy: -27.954 where: short stacking energy: -27.954 Base-Backbone interact. energy: -0.863 local terms energy: -49.897959 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -70.632744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.632744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.632744 (E_RNA) where: Base-Base interactions energy: -26.796 where: short stacking energy: -19.351 Base-Backbone interact. energy: -0.193 local terms energy: -43.643998 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -6.368 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -69.402419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.402419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.402419 (E_RNA) where: Base-Base interactions energy: -20.582 where: short stacking energy: -20.582 Base-Backbone interact. energy: 0.534 local terms energy: -49.353771 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -2.282 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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -74.499987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.499987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.499987 (E_RNA) where: Base-Base interactions energy: -33.084 where: short stacking energy: -31.167 Base-Backbone interact. energy: 0.783 local terms energy: -42.199563 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -9.160 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -135.728987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.728987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.728987 (E_RNA) where: Base-Base interactions energy: -67.393 where: short stacking energy: -67.393 Base-Backbone interact. energy: 1.395 local terms energy: -69.731848 where: bonds (distance) C4'-P energy: -9.277 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -114.328260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.328260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.328260 (E_RNA) where: Base-Base interactions energy: -48.767 where: short stacking energy: -47.769 Base-Backbone interact. energy: -0.001 local terms energy: -65.560494 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -11.304 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -93.944319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.944319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.944319 (E_RNA) where: Base-Base interactions energy: -41.473 where: short stacking energy: -41.473 Base-Backbone interact. energy: -0.024 local terms energy: -52.447494 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -96.187484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.187484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.187484 (E_RNA) where: Base-Base interactions energy: -40.222 where: short stacking energy: -39.515 Base-Backbone interact. energy: -0.034 local terms energy: -55.931464 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -10.378 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: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -85.929650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.929650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.929650 (E_RNA) where: Base-Base interactions energy: -36.003 where: short stacking energy: -35.265 Base-Backbone interact. energy: -0.047 local terms energy: -49.880069 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -83.341898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.341898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.341898 (E_RNA) where: Base-Base interactions energy: -32.696 where: short stacking energy: -31.714 Base-Backbone interact. energy: -0.123 local terms energy: -50.523588 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -6.263 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: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -91.012065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.012065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.012065 (E_RNA) where: Base-Base interactions energy: -36.230 where: short stacking energy: -36.230 Base-Backbone interact. energy: -0.048 local terms energy: -54.734373 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -80.767782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.767782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.767782 (E_RNA) where: Base-Base interactions energy: -31.314 where: short stacking energy: -28.580 Base-Backbone interact. energy: -0.107 local terms energy: -49.346928 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -2.914 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -76.339224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.339224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.339224 (E_RNA) where: Base-Base interactions energy: -26.792 where: short stacking energy: -26.792 Base-Backbone interact. energy: 0.013 local terms energy: -49.559852 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: 1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -87.742266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.742266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.742266 (E_RNA) where: Base-Base interactions energy: -26.922 where: short stacking energy: -26.922 Base-Backbone interact. energy: -0.011 local terms energy: -60.808517 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -6.070 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: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -134.980581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.980581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.980581 (E_RNA) where: Base-Base interactions energy: -67.428 where: short stacking energy: -65.916 Base-Backbone interact. energy: -0.000 local terms energy: -67.553018 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -18.345 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -125.300327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.300327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.300327 (E_RNA) where: Base-Base interactions energy: -58.628 where: short stacking energy: -58.472 Base-Backbone interact. energy: -0.136 local terms energy: -66.536788 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -107.240180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.240180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.240180 (E_RNA) where: Base-Base interactions energy: -48.670 where: short stacking energy: -48.670 Base-Backbone interact. energy: -0.007 local terms energy: -58.563677 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -103.198664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.198664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.198664 (E_RNA) where: Base-Base interactions energy: -48.989 where: short stacking energy: -45.159 Base-Backbone interact. energy: -0.072 local terms energy: -54.137773 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -90.736207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.736207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.736207 (E_RNA) where: Base-Base interactions energy: -34.049 where: short stacking energy: -34.049 Base-Backbone interact. energy: -0.139 local terms energy: -56.548630 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -11.833 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: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -78.907107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.907107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.907107 (E_RNA) where: Base-Base interactions energy: -33.545 where: short stacking energy: -28.463 Base-Backbone interact. energy: -0.472 local terms energy: -44.890061 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -9.562 flat angles C4'-P-C4' energy: -10.428 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -86.748973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.748973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.748973 (E_RNA) where: Base-Base interactions energy: -30.954 where: short stacking energy: -29.793 Base-Backbone interact. energy: -0.153 local terms energy: -55.641844 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -6.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -79.778601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.778601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.778601 (E_RNA) where: Base-Base interactions energy: -35.172 where: short stacking energy: -33.865 Base-Backbone interact. energy: -0.283 local terms energy: -44.323484 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -8.732 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -0.677 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -74.415068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.415068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.415068 (E_RNA) where: Base-Base interactions energy: -34.238 where: short stacking energy: -25.346 Base-Backbone interact. energy: -0.352 local terms energy: -39.824481 where: bonds (distance) C4'-P energy: -9.808 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -0.946 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -72.160021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.160021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.160021 (E_RNA) where: Base-Base interactions energy: -23.267 where: short stacking energy: -23.267 Base-Backbone interact. energy: -0.022 local terms energy: -48.871012 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -140.623393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.623393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.623393 (E_RNA) where: Base-Base interactions energy: -72.777 where: short stacking energy: -72.777 Base-Backbone interact. energy: -0.016 local terms energy: -67.830741 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -18.977 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -121.462851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.462851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.462851 (E_RNA) where: Base-Base interactions energy: -51.411 where: short stacking energy: -51.411 Base-Backbone interact. energy: -0.000 local terms energy: -70.051180 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -12.184 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -113.850924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.850924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.850924 (E_RNA) where: Base-Base interactions energy: -52.588 where: short stacking energy: -52.588 Base-Backbone interact. energy: -0.073 local terms energy: -61.189402 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -12.875 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: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -105.401569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.401569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.401569 (E_RNA) where: Base-Base interactions energy: -54.517 where: short stacking energy: -45.604 Base-Backbone interact. energy: -0.349 local terms energy: -50.535134 where: bonds (distance) C4'-P energy: -8.992 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -3.335 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -98.741462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.741462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.741462 (E_RNA) where: Base-Base interactions energy: -42.956 where: short stacking energy: -42.956 Base-Backbone interact. energy: -0.082 local terms energy: -55.702830 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -8.140 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: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -92.422261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.422261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.422261 (E_RNA) where: Base-Base interactions energy: -42.911 where: short stacking energy: -42.911 Base-Backbone interact. energy: -0.015 local terms energy: -49.496579 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -81.783223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.783223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783223 (E_RNA) where: Base-Base interactions energy: -35.106 where: short stacking energy: -35.106 Base-Backbone interact. energy: -0.091 local terms energy: -46.585761 where: bonds (distance) C4'-P energy: -9.249 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -87.982716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.982716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.982716 (E_RNA) where: Base-Base interactions energy: -36.522 where: short stacking energy: -24.842 Base-Backbone interact. energy: -0.077 local terms energy: -51.383679 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -7.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -80.283297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.283297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.283297 (E_RNA) where: Base-Base interactions energy: -31.251 where: short stacking energy: -30.601 Base-Backbone interact. energy: 0.515 local terms energy: -49.546339 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -2.052 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: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -76.149977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.149977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.149977 (E_RNA) where: Base-Base interactions energy: -34.455 where: short stacking energy: -34.134 Base-Backbone interact. energy: -0.011 local terms energy: -41.684422 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: 0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -115.258482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.258482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.258482 (E_RNA) where: Base-Base interactions energy: -51.033 where: short stacking energy: -51.033 Base-Backbone interact. energy: -0.084 local terms energy: -64.141386 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -11.029 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: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -121.061453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.061453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.061453 (E_RNA) where: Base-Base interactions energy: -62.090 where: short stacking energy: -55.245 Base-Backbone interact. energy: -0.102 local terms energy: -58.868954 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -9.443 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -115.480880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.480880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.480880 (E_RNA) where: Base-Base interactions energy: -55.309 where: short stacking energy: -50.858 Base-Backbone interact. energy: 0.199 local terms energy: -60.370765 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -11.273 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -104.305002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.305002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.305002 (E_RNA) where: Base-Base interactions energy: -44.559 where: short stacking energy: -43.519 Base-Backbone interact. energy: -0.100 local terms energy: -59.645611 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -95.525151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.525151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.525151 (E_RNA) where: Base-Base interactions energy: -32.040 where: short stacking energy: -32.040 Base-Backbone interact. energy: -0.023 local terms energy: -63.462428 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -95.320190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.320190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.320190 (E_RNA) where: Base-Base interactions energy: -42.723 where: short stacking energy: -41.652 Base-Backbone interact. energy: -0.255 local terms energy: -52.342439 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -5.600 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -84.790578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.790578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.790578 (E_RNA) where: Base-Base interactions energy: -36.623 where: short stacking energy: -36.623 Base-Backbone interact. energy: -0.010 local terms energy: -48.157716 where: bonds (distance) C4'-P energy: -6.740 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -7.710 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -76.515613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.515613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.515613 (E_RNA) where: Base-Base interactions energy: -20.076 where: short stacking energy: -20.076 Base-Backbone interact. energy: -0.079 local terms energy: -56.360168 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -83.535551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.535551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.535551 (E_RNA) where: Base-Base interactions energy: -35.550 where: short stacking energy: -33.156 Base-Backbone interact. energy: -0.065 local terms energy: -47.920804 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -74.878113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.878113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.878113 (E_RNA) where: Base-Base interactions energy: -32.004 where: short stacking energy: -32.004 Base-Backbone interact. energy: -0.035 local terms energy: -42.839156 where: bonds (distance) C4'-P energy: -5.743 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -4.449 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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -125.132929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.132929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.132929 (E_RNA) where: Base-Base interactions energy: -61.355 where: short stacking energy: -61.347 Base-Backbone interact. energy: -0.044 local terms energy: -63.734247 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -119.496894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.496894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.496894 (E_RNA) where: Base-Base interactions energy: -54.997 where: short stacking energy: -54.997 Base-Backbone interact. energy: -0.070 local terms energy: -64.429855 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -108.176088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.176088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.176088 (E_RNA) where: Base-Base interactions energy: -46.617 where: short stacking energy: -46.617 Base-Backbone interact. energy: -0.019 local terms energy: -61.539504 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -98.364436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.364436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.364436 (E_RNA) where: Base-Base interactions energy: -41.184 where: short stacking energy: -40.741 Base-Backbone interact. energy: -0.044 local terms energy: -57.136292 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -4.508 tors. eta vs tors. theta energy: -8.908 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: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -95.398827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.398827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.398827 (E_RNA) where: Base-Base interactions energy: -35.195 where: short stacking energy: -31.206 Base-Backbone interact. energy: -0.874 local terms energy: -59.328963 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -94.694720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.694720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.694720 (E_RNA) where: Base-Base interactions energy: -37.827 where: short stacking energy: -35.610 Base-Backbone interact. energy: 1.030 local terms energy: -57.897603 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -6.987 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -79.233802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.233802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.233802 (E_RNA) where: Base-Base interactions energy: -35.861 where: short stacking energy: -30.969 Base-Backbone interact. energy: -0.190 local terms energy: -43.182970 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -4.826 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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -80.078651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.078651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.078651 (E_RNA) where: Base-Base interactions energy: -35.381 where: short stacking energy: -29.196 Base-Backbone interact. energy: -1.062 local terms energy: -43.635391 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -2.902 tors. eta vs tors. theta energy: -2.206 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -75.336574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.336574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.336574 (E_RNA) where: Base-Base interactions energy: -29.810 where: short stacking energy: -29.810 Base-Backbone interact. energy: -0.168 local terms energy: -45.358520 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -7.463 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: 0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -73.826592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.826592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.826592 (E_RNA) where: Base-Base interactions energy: -26.775 where: short stacking energy: -24.146 Base-Backbone interact. energy: -0.103 local terms energy: -46.948835 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -121.235788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.235788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.235788 (E_RNA) where: Base-Base interactions energy: -57.589 where: short stacking energy: -57.589 Base-Backbone interact. energy: -0.001 local terms energy: -63.646444 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -12.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -123.209019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.209019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.209019 (E_RNA) where: Base-Base interactions energy: -61.543 where: short stacking energy: -61.543 Base-Backbone interact. energy: -0.006 local terms energy: -61.660172 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -13.536 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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -108.847997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.847997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.847997 (E_RNA) where: Base-Base interactions energy: -48.846 where: short stacking energy: -48.846 Base-Backbone interact. energy: -0.012 local terms energy: -59.990057 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -107.603210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.603210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.603210 (E_RNA) where: Base-Base interactions energy: -48.252 where: short stacking energy: -45.983 Base-Backbone interact. energy: -0.086 local terms energy: -59.265880 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -10.804 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: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -98.420186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.420186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.420186 (E_RNA) where: Base-Base interactions energy: -39.663 where: short stacking energy: -36.995 Base-Backbone interact. energy: -0.668 local terms energy: -58.088651 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -84.584616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.584616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.584616 (E_RNA) where: Base-Base interactions energy: -32.687 where: short stacking energy: -29.903 Base-Backbone interact. energy: -0.034 local terms energy: -51.863357 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -76.486232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.486232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.486232 (E_RNA) where: Base-Base interactions energy: -22.445 where: short stacking energy: -22.445 Base-Backbone interact. energy: -0.176 local terms energy: -53.865598 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -100.192309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.192309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.192309 (E_RNA) where: Base-Base interactions energy: -46.546 where: short stacking energy: -46.546 Base-Backbone interact. energy: -0.106 local terms energy: -53.540199 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -11.224 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -77.773201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.773201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.773201 (E_RNA) where: Base-Base interactions energy: -31.387 where: short stacking energy: -31.387 Base-Backbone interact. energy: 1.395 local terms energy: -47.780861 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -0.968 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: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -84.702684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.702684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.702684 (E_RNA) where: Base-Base interactions energy: -37.112 where: short stacking energy: -33.645 Base-Backbone interact. energy: -0.136 local terms energy: -47.454656 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -116.199144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.199144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.199144 (E_RNA) where: Base-Base interactions energy: -50.942 where: short stacking energy: -50.942 Base-Backbone interact. energy: -0.117 local terms energy: -65.140073 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -116.027712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.027712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.027712 (E_RNA) where: Base-Base interactions energy: -61.653 where: short stacking energy: -57.814 Base-Backbone interact. energy: -0.964 local terms energy: -53.410236 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -9.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -105.759406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.759406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.759406 (E_RNA) where: Base-Base interactions energy: -48.208 where: short stacking energy: -41.893 Base-Backbone interact. energy: -0.112 local terms energy: -57.439627 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -98.869260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.869260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.869260 (E_RNA) where: Base-Base interactions energy: -43.796 where: short stacking energy: -43.796 Base-Backbone interact. energy: -0.169 local terms energy: -54.903879 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -107.900567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.900567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.900567 (E_RNA) where: Base-Base interactions energy: -41.009 where: short stacking energy: -40.937 Base-Backbone interact. energy: -0.102 local terms energy: -66.789167 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -85.559793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.559793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.559793 (E_RNA) where: Base-Base interactions energy: -36.687 where: short stacking energy: -33.361 Base-Backbone interact. energy: 0.304 local terms energy: -49.176924 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -92.796036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.796036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.796036 (E_RNA) where: Base-Base interactions energy: -42.026 where: short stacking energy: -42.026 Base-Backbone interact. energy: -0.090 local terms energy: -50.680632 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -10.346 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -6.574 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -84.232309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.232309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.232309 (E_RNA) where: Base-Base interactions energy: -26.446 where: short stacking energy: -25.707 Base-Backbone interact. energy: -1.116 local terms energy: -56.670145 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -3.088 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: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -82.094258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.094258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.094258 (E_RNA) where: Base-Base interactions energy: -37.359 where: short stacking energy: -37.359 Base-Backbone interact. energy: -0.003 local terms energy: -44.731928 where: bonds (distance) C4'-P energy: -7.158 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -72.669676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.669676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.669676 (E_RNA) where: Base-Base interactions energy: -20.485 where: short stacking energy: -20.111 Base-Backbone interact. energy: -0.002 local terms energy: -52.182848 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -11.613 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -5.628 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: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -137.449313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.449313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.449313 (E_RNA) where: Base-Base interactions energy: -65.578 where: short stacking energy: -61.481 Base-Backbone interact. energy: -0.752 local terms energy: -71.119318 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -102.723403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.723403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.723403 (E_RNA) where: Base-Base interactions energy: -45.536 where: short stacking energy: -45.536 Base-Backbone interact. energy: -0.093 local terms energy: -57.094491 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -11.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -119.472611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.472611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.472611 (E_RNA) where: Base-Base interactions energy: -60.626 where: short stacking energy: -56.109 Base-Backbone interact. energy: -0.845 local terms energy: -58.000964 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -11.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -106.007319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.007319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.007319 (E_RNA) where: Base-Base interactions energy: -47.679 where: short stacking energy: -47.679 Base-Backbone interact. energy: -0.018 local terms energy: -58.309610 where: bonds (distance) C4'-P energy: -9.900 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -10.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -94.353169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.353169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.353169 (E_RNA) where: Base-Base interactions energy: -33.576 where: short stacking energy: -33.576 Base-Backbone interact. energy: -0.102 local terms energy: -60.675911 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -94.418211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.418211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.418211 (E_RNA) where: Base-Base interactions energy: -39.651 where: short stacking energy: -39.651 Base-Backbone interact. energy: -0.226 local terms energy: -54.541628 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -5.496 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -85.919375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.919375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.919375 (E_RNA) where: Base-Base interactions energy: -34.056 where: short stacking energy: -31.009 Base-Backbone interact. energy: -0.092 local terms energy: -51.770733 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -73.654748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.654748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.654748 (E_RNA) where: Base-Base interactions energy: -36.463 where: short stacking energy: -32.022 Base-Backbone interact. energy: -0.089 local terms energy: -37.102509 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: 2.447 tors. eta vs tors. theta energy: -2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -70.916170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.916170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.916170 (E_RNA) where: Base-Base interactions energy: -25.345 where: short stacking energy: -24.856 Base-Backbone interact. energy: 0.038 local terms energy: -45.609039 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: 1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -79.720600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.720600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.720600 (E_RNA) where: Base-Base interactions energy: -35.746 where: short stacking energy: -35.746 Base-Backbone interact. energy: -0.480 local terms energy: -43.494670 where: bonds (distance) C4'-P energy: -8.053 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -7.006 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -113.534508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.534508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.534508 (E_RNA) where: Base-Base interactions energy: -49.546 where: short stacking energy: -49.546 Base-Backbone interact. energy: -0.166 local terms energy: -63.822281 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -125.854915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.854915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.854915 (E_RNA) where: Base-Base interactions energy: -60.394 where: short stacking energy: -60.394 Base-Backbone interact. energy: -0.004 local terms energy: -65.457022 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -119.220539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.220539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.220539 (E_RNA) where: Base-Base interactions energy: -57.556 where: short stacking energy: -49.282 Base-Backbone interact. energy: -1.206 local terms energy: -60.459221 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -109.754783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.754783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.754783 (E_RNA) where: Base-Base interactions energy: -46.866 where: short stacking energy: -46.866 Base-Backbone interact. energy: -0.000 local terms energy: -62.888589 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -11.186 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: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -101.142269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.142269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.142269 (E_RNA) where: Base-Base interactions energy: -50.780 where: short stacking energy: -50.345 Base-Backbone interact. energy: -0.111 local terms energy: -50.250948 where: bonds (distance) C4'-P energy: -5.725 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -88.682976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.682976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.682976 (E_RNA) where: Base-Base interactions energy: -33.930 where: short stacking energy: -29.602 Base-Backbone interact. energy: -0.172 local terms energy: -54.581140 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -10.545 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -83.550378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.550378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.550378 (E_RNA) where: Base-Base interactions energy: -32.698 where: short stacking energy: -29.607 Base-Backbone interact. energy: -1.287 local terms energy: -49.566024 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -78.154971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.154971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.154971 (E_RNA) where: Base-Base interactions energy: -32.053 where: short stacking energy: -34.053 Base-Backbone interact. energy: -0.003 local terms energy: -46.098643 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -11.290 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -78.092105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.092105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.092105 (E_RNA) where: Base-Base interactions energy: -26.598 where: short stacking energy: -23.752 Base-Backbone interact. energy: -0.027 local terms energy: -51.467103 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -73.395620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.395620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.395620 (E_RNA) where: Base-Base interactions energy: -28.871 where: short stacking energy: -28.633 Base-Backbone interact. energy: -0.198 local terms energy: -44.326754 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -9.999 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -119.274919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.274919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.274919 (E_RNA) where: Base-Base interactions energy: -49.395 where: short stacking energy: -49.395 Base-Backbone interact. energy: -0.002 local terms energy: -69.877290 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -121.432636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.432636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.432636 (E_RNA) where: Base-Base interactions energy: -60.627 where: short stacking energy: -53.777 Base-Backbone interact. energy: -0.092 local terms energy: -60.713652 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -108.223766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.223766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.223766 (E_RNA) where: Base-Base interactions energy: -44.869 where: short stacking energy: -44.869 Base-Backbone interact. energy: -0.003 local terms energy: -63.351949 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -13.103 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: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -121.186925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.186925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.186925 (E_RNA) where: Base-Base interactions energy: -60.225 where: short stacking energy: -60.825 Base-Backbone interact. energy: -0.084 local terms energy: -60.878467 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -14.123 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: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -98.281017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.281017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.281017 (E_RNA) where: Base-Base interactions energy: -40.640 where: short stacking energy: -38.526 Base-Backbone interact. energy: -0.028 local terms energy: -57.612528 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -82.261228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.261228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.261228 (E_RNA) where: Base-Base interactions energy: -42.154 where: short stacking energy: -41.872 Base-Backbone interact. energy: -0.014 local terms energy: -40.093208 where: bonds (distance) C4'-P energy: -9.182 bonds (distance) P-C4' energy: -11.519 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -91.341300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.341300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.341300 (E_RNA) where: Base-Base interactions energy: -38.821 where: short stacking energy: -38.821 Base-Backbone interact. energy: -0.397 local terms energy: -52.123303 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -78.501164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.501164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.501164 (E_RNA) where: Base-Base interactions energy: -34.002 where: short stacking energy: -32.465 Base-Backbone interact. energy: -0.089 local terms energy: -44.410859 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -81.646426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.646426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.646426 (E_RNA) where: Base-Base interactions energy: -27.140 where: short stacking energy: -25.580 Base-Backbone interact. energy: -0.300 local terms energy: -54.206890 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -67.707186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.707186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.707186 (E_RNA) where: Base-Base interactions energy: -22.700 where: short stacking energy: -21.922 Base-Backbone interact. energy: -0.079 local terms energy: -44.928659 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: 0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -125.960529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.960529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.960529 (E_RNA) where: Base-Base interactions energy: -56.972 where: short stacking energy: -56.972 Base-Backbone interact. energy: -0.010 local terms energy: -68.978566 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -125.525990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.525990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.525990 (E_RNA) where: Base-Base interactions energy: -59.786 where: short stacking energy: -39.756 Base-Backbone interact. energy: -0.442 local terms energy: -65.298121 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -8.269 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: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -106.572098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.572098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.572098 (E_RNA) where: Base-Base interactions energy: -49.756 where: short stacking energy: -47.745 Base-Backbone interact. energy: -0.032 local terms energy: -56.783876 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -103.259890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.259890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.259890 (E_RNA) where: Base-Base interactions energy: -43.580 where: short stacking energy: -42.477 Base-Backbone interact. energy: -0.306 local terms energy: -59.374091 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -92.765929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.765929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.765929 (E_RNA) where: Base-Base interactions energy: -44.908 where: short stacking energy: -43.009 Base-Backbone interact. energy: -0.035 local terms energy: -47.822696 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -83.556964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.556964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.556964 (E_RNA) where: Base-Base interactions energy: -31.508 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.077 local terms energy: -51.971819 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -3.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -86.213522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.213522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.213522 (E_RNA) where: Base-Base interactions energy: -42.735 where: short stacking energy: -42.029 Base-Backbone interact. energy: 0.163 local terms energy: -43.641083 where: bonds (distance) C4'-P energy: -4.820 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -6.645 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -84.734581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.734581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.734581 (E_RNA) where: Base-Base interactions energy: -29.921 where: short stacking energy: -29.921 Base-Backbone interact. energy: -0.015 local terms energy: -54.799102 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -11.007 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: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -82.923000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.923000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.923000 (E_RNA) where: Base-Base interactions energy: -30.166 where: short stacking energy: -29.320 Base-Backbone interact. energy: -0.129 local terms energy: -52.627905 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -65.387561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.387561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.387561 (E_RNA) where: Base-Base interactions energy: -25.157 where: short stacking energy: -21.511 Base-Backbone interact. energy: -0.220 local terms energy: -40.010299 where: bonds (distance) C4'-P energy: -8.947 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -8.107 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: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -107.996018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.996018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.996018 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -45.860 Base-Backbone interact. energy: -0.226 local terms energy: -61.910192 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -9.025 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: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -133.234678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.234678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.234678 (E_RNA) where: Base-Base interactions energy: -66.496 where: short stacking energy: -59.830 Base-Backbone interact. energy: -0.022 local terms energy: -66.717074 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -10.158 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: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -108.825622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.825622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.825622 (E_RNA) where: Base-Base interactions energy: -47.812 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.029 local terms energy: -60.984472 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -105.284227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.284227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.284227 (E_RNA) where: Base-Base interactions energy: -45.953 where: short stacking energy: -45.901 Base-Backbone interact. energy: -0.134 local terms energy: -59.197024 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -7.732 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: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -88.668374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.668374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.668374 (E_RNA) where: Base-Base interactions energy: -37.110 where: short stacking energy: -37.110 Base-Backbone interact. energy: -0.194 local terms energy: -51.364803 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -93.939891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.939891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.939891 (E_RNA) where: Base-Base interactions energy: -43.547 where: short stacking energy: -39.496 Base-Backbone interact. energy: -0.182 local terms energy: -50.210808 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -7.972 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -6.310 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: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -81.993318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.993318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.993318 (E_RNA) where: Base-Base interactions energy: -28.749 where: short stacking energy: -28.487 Base-Backbone interact. energy: -0.195 local terms energy: -53.049627 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -82.728984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.728984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.728984 (E_RNA) where: Base-Base interactions energy: -32.976 where: short stacking energy: -28.764 Base-Backbone interact. energy: -0.015 local terms energy: -49.737910 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -9.393 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: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -74.116121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.116121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.116121 (E_RNA) where: Base-Base interactions energy: -31.787 where: short stacking energy: -31.168 Base-Backbone interact. energy: 0.535 local terms energy: -42.863465 where: bonds (distance) C4'-P energy: -6.538 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -9.641 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -3.592 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -72.723539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.723539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.723539 (E_RNA) where: Base-Base interactions energy: -25.567 where: short stacking energy: -25.008 Base-Backbone interact. energy: -0.016 local terms energy: -47.141201 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: 1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -125.932684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.932684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.932684 (E_RNA) where: Base-Base interactions energy: -64.863 where: short stacking energy: -58.115 Base-Backbone interact. energy: -0.019 local terms energy: -61.050589 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -120.370503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.370503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.370503 (E_RNA) where: Base-Base interactions energy: -55.342 where: short stacking energy: -55.342 Base-Backbone interact. energy: -0.004 local terms energy: -65.024932 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -110.874267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.874267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.874267 (E_RNA) where: Base-Base interactions energy: -47.278 where: short stacking energy: -47.278 Base-Backbone interact. energy: -0.010 local terms energy: -63.586828 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -11.045 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: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -105.219002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.219002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.219002 (E_RNA) where: Base-Base interactions energy: -44.592 where: short stacking energy: -44.374 Base-Backbone interact. energy: -0.017 local terms energy: -60.610417 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -95.944281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.944281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.944281 (E_RNA) where: Base-Base interactions energy: -43.650 where: short stacking energy: -35.985 Base-Backbone interact. energy: -0.102 local terms energy: -52.192301 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -86.376523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.376523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.376523 (E_RNA) where: Base-Base interactions energy: -41.223 where: short stacking energy: -39.113 Base-Backbone interact. energy: -0.126 local terms energy: -45.027032 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -6.442 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -79.842422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.842422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.842422 (E_RNA) where: Base-Base interactions energy: -38.665 where: short stacking energy: -36.083 Base-Backbone interact. energy: -0.155 local terms energy: -41.023035 where: bonds (distance) C4'-P energy: -5.292 bonds (distance) P-C4' energy: -10.034 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -87.331621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.331621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.331621 (E_RNA) where: Base-Base interactions energy: -31.778 where: short stacking energy: -31.778 Base-Backbone interact. energy: -0.049 local terms energy: -55.503960 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -5.782 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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -73.330340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.330340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.330340 (E_RNA) where: Base-Base interactions energy: -23.199 where: short stacking energy: -23.199 Base-Backbone interact. energy: -0.109 local terms energy: -50.021943 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -71.842708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.842708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.842708 (E_RNA) where: Base-Base interactions energy: -28.911 where: short stacking energy: -26.638 Base-Backbone interact. energy: -0.049 local terms energy: -42.883169 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -9.896 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -2.518 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: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -118.535054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.535054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.535054 (E_RNA) where: Base-Base interactions energy: -54.720 where: short stacking energy: -54.720 Base-Backbone interact. energy: -0.001 local terms energy: -63.814575 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -7.585 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -117.840766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.840766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.840766 (E_RNA) where: Base-Base interactions energy: -53.678 where: short stacking energy: -53.678 Base-Backbone interact. energy: -0.001 local terms energy: -64.161879 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -13.922 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: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -115.994943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.994943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.994943 (E_RNA) where: Base-Base interactions energy: -52.713 where: short stacking energy: -52.480 Base-Backbone interact. energy: -0.221 local terms energy: -63.061365 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -98.140448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.140448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.140448 (E_RNA) where: Base-Base interactions energy: -40.534 where: short stacking energy: -40.534 Base-Backbone interact. energy: -0.024 local terms energy: -57.582695 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -99.705539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.705539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.705539 (E_RNA) where: Base-Base interactions energy: -44.469 where: short stacking energy: -44.469 Base-Backbone interact. energy: -0.004 local terms energy: -55.232310 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -9.613 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -10.995 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -96.722371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.722371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.722371 (E_RNA) where: Base-Base interactions energy: -38.855 where: short stacking energy: -38.435 Base-Backbone interact. energy: -0.013 local terms energy: -57.854551 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -8.929 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: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -83.057600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.057600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.057600 (E_RNA) where: Base-Base interactions energy: -31.244 where: short stacking energy: -31.224 Base-Backbone interact. energy: 0.529 local terms energy: -52.342734 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -78.910763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.910763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.910763 (E_RNA) where: Base-Base interactions energy: -23.748 where: short stacking energy: -23.748 Base-Backbone interact. energy: -0.141 local terms energy: -55.022004 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -69.393929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.393929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.393929 (E_RNA) where: Base-Base interactions energy: -25.066 where: short stacking energy: -23.925 Base-Backbone interact. energy: -1.615 local terms energy: -42.712680 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -9.063 flat angles P-C4'-P energy: -8.428 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: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -67.357390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.357390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.357390 (E_RNA) where: Base-Base interactions energy: -20.529 where: short stacking energy: -17.247 Base-Backbone interact. energy: -0.098 local terms energy: -46.730046 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -122.689939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.689939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.689939 (E_RNA) where: Base-Base interactions energy: -54.468 where: short stacking energy: -52.715 Base-Backbone interact. energy: -0.029 local terms energy: -68.193394 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -122.809070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.809070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.809070 (E_RNA) where: Base-Base interactions energy: -57.574 where: short stacking energy: -57.574 Base-Backbone interact. energy: -0.027 local terms energy: -65.207959 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -115.239313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.239313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.239313 (E_RNA) where: Base-Base interactions energy: -56.543 where: short stacking energy: -56.543 Base-Backbone interact. energy: -0.001 local terms energy: -58.695435 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -92.687080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.687080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.687080 (E_RNA) where: Base-Base interactions energy: -37.011 where: short stacking energy: -32.731 Base-Backbone interact. energy: -0.154 local terms energy: -55.521635 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -103.690278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.690278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.690278 (E_RNA) where: Base-Base interactions energy: -47.982 where: short stacking energy: -47.982 Base-Backbone interact. energy: -0.093 local terms energy: -55.615291 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -9.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -86.468273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.468273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.468273 (E_RNA) where: Base-Base interactions energy: -39.536 where: short stacking energy: -38.505 Base-Backbone interact. energy: -0.182 local terms energy: -46.750111 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -8.564 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -92.288012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.288012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.288012 (E_RNA) where: Base-Base interactions energy: -35.922 where: short stacking energy: -34.675 Base-Backbone interact. energy: -0.091 local terms energy: -56.275022 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -81.899289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.899289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.899289 (E_RNA) where: Base-Base interactions energy: -27.679 where: short stacking energy: -26.888 Base-Backbone interact. energy: -0.101 local terms energy: -54.118457 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -7.042 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: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -73.304795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.304795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.304795 (E_RNA) where: Base-Base interactions energy: -26.249 where: short stacking energy: -26.249 Base-Backbone interact. energy: -0.882 local terms energy: -46.173858 where: bonds (distance) C4'-P energy: -8.959 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -76.433325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.433325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.433325 (E_RNA) where: Base-Base interactions energy: -28.663 where: short stacking energy: -28.663 Base-Backbone interact. energy: -0.987 local terms energy: -46.782869 where: bonds (distance) C4'-P energy: -7.262 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -5.968 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: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -124.951011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.951011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.951011 (E_RNA) where: Base-Base interactions energy: -64.361 where: short stacking energy: -64.361 Base-Backbone interact. energy: -0.001 local terms energy: -60.588621 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -14.113 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: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -122.159556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.159556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.159556 (E_RNA) where: Base-Base interactions energy: -58.755 where: short stacking energy: -58.755 Base-Backbone interact. energy: -0.402 local terms energy: -63.002850 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -10.144 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -99.768357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.768357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.768357 (E_RNA) where: Base-Base interactions energy: -43.000 where: short stacking energy: -41.045 Base-Backbone interact. energy: -0.043 local terms energy: -56.725330 where: bonds (distance) C4'-P energy: -7.903 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -97.391363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.391363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.391363 (E_RNA) where: Base-Base interactions energy: -39.387 where: short stacking energy: -39.387 Base-Backbone interact. energy: 0.474 local terms energy: -58.477800 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -9.052 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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -93.312860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.312860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.312860 (E_RNA) where: Base-Base interactions energy: -42.905 where: short stacking energy: -42.905 Base-Backbone interact. energy: -0.037 local terms energy: -50.370738 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -7.373 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -94.387391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.387391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.387391 (E_RNA) where: Base-Base interactions energy: -46.349 where: short stacking energy: -46.349 Base-Backbone interact. energy: -0.098 local terms energy: -47.940467 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -11.519 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -94.530982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.530982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.530982 (E_RNA) where: Base-Base interactions energy: -43.578 where: short stacking energy: -43.578 Base-Backbone interact. energy: -0.126 local terms energy: -50.826370 where: bonds (distance) C4'-P energy: -9.295 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -86.090584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.090584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.090584 (E_RNA) where: Base-Base interactions energy: -40.245 where: short stacking energy: -40.130 Base-Backbone interact. energy: -0.056 local terms energy: -45.789842 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -5.906 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -75.051721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.051721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.051721 (E_RNA) where: Base-Base interactions energy: -29.149 where: short stacking energy: -27.478 Base-Backbone interact. energy: -0.174 local terms energy: -45.728890 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -9.238 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -3.007 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -68.292408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.292408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.292408 (E_RNA) where: Base-Base interactions energy: -18.303 where: short stacking energy: -17.103 Base-Backbone interact. energy: -0.267 local terms energy: -49.723173 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -6.820 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: 414 Temperature: 0.900000 Total energy: -123.206686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.206686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.206686 (E_RNA) where: Base-Base interactions energy: -61.200 where: short stacking energy: -55.366 Base-Backbone interact. energy: -0.087 local terms energy: -61.919767 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -121.830486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.830486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.830486 (E_RNA) where: Base-Base interactions energy: -66.315 where: short stacking energy: -58.603 Base-Backbone interact. energy: -0.185 local terms energy: -55.330356 where: bonds (distance) C4'-P energy: -8.488 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -109.767735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.767735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.767735 (E_RNA) where: Base-Base interactions energy: -54.673 where: short stacking energy: -54.673 Base-Backbone interact. energy: -0.072 local terms energy: -55.022799 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -6.464 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -102.831260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.831260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.831260 (E_RNA) where: Base-Base interactions energy: -40.638 where: short stacking energy: -40.638 Base-Backbone interact. energy: -0.559 local terms energy: -61.634974 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -95.152227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.152227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.152227 (E_RNA) where: Base-Base interactions energy: -44.473 where: short stacking energy: -44.473 Base-Backbone interact. energy: -0.035 local terms energy: -50.644281 where: bonds (distance) C4'-P energy: -8.078 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -102.246559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.246559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.246559 (E_RNA) where: Base-Base interactions energy: -41.920 where: short stacking energy: -41.920 Base-Backbone interact. energy: -0.000 local terms energy: -60.325909 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -8.644 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: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -94.555111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.555111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.555111 (E_RNA) where: Base-Base interactions energy: -38.602 where: short stacking energy: -38.602 Base-Backbone interact. energy: -0.056 local terms energy: -55.896881 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -82.534992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.534992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.534992 (E_RNA) where: Base-Base interactions energy: -38.562 where: short stacking energy: -38.562 Base-Backbone interact. energy: -0.145 local terms energy: -43.827496 where: bonds (distance) C4'-P energy: -8.492 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -4.283 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: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -73.755807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.755807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.755807 (E_RNA) where: Base-Base interactions energy: -26.796 where: short stacking energy: -25.650 Base-Backbone interact. energy: -0.074 local terms energy: -46.884859 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -72.006322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.006322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.006322 (E_RNA) where: Base-Base interactions energy: -31.930 where: short stacking energy: -31.930 Base-Backbone interact. energy: -0.444 local terms energy: -39.632172 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -10.607 flat angles C4'-P-C4' energy: -9.087 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -123.344406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.344406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.344406 (E_RNA) where: Base-Base interactions energy: -51.759 where: short stacking energy: -48.469 Base-Backbone interact. energy: 0.581 local terms energy: -72.166488 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -138.768917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.768917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.768917 (E_RNA) where: Base-Base interactions energy: -72.387 where: short stacking energy: -59.494 Base-Backbone interact. energy: -1.029 local terms energy: -65.353673 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -7.092 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: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -108.707022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.707022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.707022 (E_RNA) where: Base-Base interactions energy: -50.008 where: short stacking energy: -50.008 Base-Backbone interact. energy: -0.002 local terms energy: -58.697013 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -97.853691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.853691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.853691 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -42.410 Base-Backbone interact. energy: -0.077 local terms energy: -54.746245 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -98.367089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.367089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.367089 (E_RNA) where: Base-Base interactions energy: -44.457 where: short stacking energy: -39.967 Base-Backbone interact. energy: -0.145 local terms energy: -53.764858 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -103.177428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.177428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.177428 (E_RNA) where: Base-Base interactions energy: -45.030 where: short stacking energy: -45.030 Base-Backbone interact. energy: -0.108 local terms energy: -58.039448 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -88.698108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.698108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.698108 (E_RNA) where: Base-Base interactions energy: -35.313 where: short stacking energy: -35.146 Base-Backbone interact. energy: -0.155 local terms energy: -53.230958 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -74.311184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.311184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.311184 (E_RNA) where: Base-Base interactions energy: -28.067 where: short stacking energy: -28.067 Base-Backbone interact. energy: -0.145 local terms energy: -46.099482 where: bonds (distance) C4'-P energy: -10.660 bonds (distance) P-C4' energy: -8.282 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -71.543723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.543723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.543723 (E_RNA) where: Base-Base interactions energy: -24.614 where: short stacking energy: -20.788 Base-Backbone interact. energy: -0.159 local terms energy: -46.770503 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: 1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -69.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.151066 (E_RNA) where: Base-Base interactions energy: -21.483 where: short stacking energy: -21.483 Base-Backbone interact. energy: -0.142 local terms energy: -47.526798 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -132.623167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.623167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.623167 (E_RNA) where: Base-Base interactions energy: -68.896 where: short stacking energy: -67.547 Base-Backbone interact. energy: -0.000 local terms energy: -63.727175 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -11.510 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -6.615 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: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -121.574569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.574569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.574569 (E_RNA) where: Base-Base interactions energy: -57.683 where: short stacking energy: -57.683 Base-Backbone interact. energy: -0.071 local terms energy: -63.820795 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -14.050 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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -102.716674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.716674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.716674 (E_RNA) where: Base-Base interactions energy: -39.600 where: short stacking energy: -39.566 Base-Backbone interact. energy: -0.195 local terms energy: -62.921091 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -8.777 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: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -99.245830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.245830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.245830 (E_RNA) where: Base-Base interactions energy: -42.581 where: short stacking energy: -41.159 Base-Backbone interact. energy: -0.653 local terms energy: -56.011779 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -9.522 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -9.789 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: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -100.262038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.262038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.262038 (E_RNA) where: Base-Base interactions energy: -45.989 where: short stacking energy: -36.477 Base-Backbone interact. energy: -1.060 local terms energy: -53.212583 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -3.338 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: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -92.462549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.462549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.462549 (E_RNA) where: Base-Base interactions energy: -42.436 where: short stacking energy: -42.436 Base-Backbone interact. energy: 1.584 local terms energy: -51.610405 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -6.113 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -77.374575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.374575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.374575 (E_RNA) where: Base-Base interactions energy: -29.905 where: short stacking energy: -29.088 Base-Backbone interact. energy: -0.210 local terms energy: -47.259536 where: bonds (distance) C4'-P energy: -9.981 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -83.449403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.449403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.449403 (E_RNA) where: Base-Base interactions energy: -31.294 where: short stacking energy: -31.294 Base-Backbone interact. energy: -0.139 local terms energy: -52.016480 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -8.000 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: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -86.507816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.507816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.507816 (E_RNA) where: Base-Base interactions energy: -31.945 where: short stacking energy: -31.945 Base-Backbone interact. energy: -1.217 local terms energy: -53.345324 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -7.404 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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -79.899666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.899666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.899666 (E_RNA) where: Base-Base interactions energy: -32.609 where: short stacking energy: -29.377 Base-Backbone interact. energy: 0.941 local terms energy: -48.231496 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -10.052 flat angles C4'-P-C4' energy: -8.974 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -6.686 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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -127.113649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.113649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.113649 (E_RNA) where: Base-Base interactions energy: -58.027 where: short stacking energy: -58.027 Base-Backbone interact. energy: -0.000 local terms energy: -69.086240 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -108.150894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.150894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.150894 (E_RNA) where: Base-Base interactions energy: -51.813 where: short stacking energy: -48.001 Base-Backbone interact. energy: -0.046 local terms energy: -56.292184 where: bonds (distance) C4'-P energy: -7.096 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -10.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -117.588934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.588934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.588934 (E_RNA) where: Base-Base interactions energy: -55.596 where: short stacking energy: -46.928 Base-Backbone interact. energy: 0.141 local terms energy: -62.133879 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -11.063 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -110.794151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.794151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.794151 (E_RNA) where: Base-Base interactions energy: -55.131 where: short stacking energy: -52.477 Base-Backbone interact. energy: 1.634 local terms energy: -57.297142 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -95.016895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.016895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.016895 (E_RNA) where: Base-Base interactions energy: -40.571 where: short stacking energy: -38.115 Base-Backbone interact. energy: -0.012 local terms energy: -54.434617 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -12.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -98.272124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.272124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.272124 (E_RNA) where: Base-Base interactions energy: -47.324 where: short stacking energy: -45.224 Base-Backbone interact. energy: -0.244 local terms energy: -50.703423 where: bonds (distance) C4'-P energy: -5.370 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -90.929698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.929698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.929698 (E_RNA) where: Base-Base interactions energy: -39.805 where: short stacking energy: -39.805 Base-Backbone interact. energy: -0.098 local terms energy: -51.026898 where: bonds (distance) C4'-P energy: -9.733 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -75.639032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.639032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.639032 (E_RNA) where: Base-Base interactions energy: -25.821 where: short stacking energy: -24.546 Base-Backbone interact. energy: -0.276 local terms energy: -49.541446 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -86.619921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.619921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.619921 (E_RNA) where: Base-Base interactions energy: -37.124 where: short stacking energy: -35.953 Base-Backbone interact. energy: -0.011 local terms energy: -49.484439 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -8.682 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -78.196953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.196953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.196953 (E_RNA) where: Base-Base interactions energy: -32.417 where: short stacking energy: -32.411 Base-Backbone interact. energy: -0.210 local terms energy: -45.569461 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -2.010 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -124.347253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.347253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.347253 (E_RNA) where: Base-Base interactions energy: -63.378 where: short stacking energy: -63.378 Base-Backbone interact. energy: -0.021 local terms energy: -60.947874 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -118.146882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.146882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.146882 (E_RNA) where: Base-Base interactions energy: -61.259 where: short stacking energy: -55.076 Base-Backbone interact. energy: -0.104 local terms energy: -56.783011 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -11.072 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: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -95.692561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.692561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.692561 (E_RNA) where: Base-Base interactions energy: -46.459 where: short stacking energy: -41.568 Base-Backbone interact. energy: -0.457 local terms energy: -48.776606 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: 0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -89.055331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.055331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.055331 (E_RNA) where: Base-Base interactions energy: -34.602 where: short stacking energy: -35.925 Base-Backbone interact. energy: -0.035 local terms energy: -54.418296 where: bonds (distance) C4'-P energy: -10.304 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -96.407731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.407731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.407731 (E_RNA) where: Base-Base interactions energy: -38.354 where: short stacking energy: -33.177 Base-Backbone interact. energy: 0.047 local terms energy: -58.101028 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -6.721 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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -87.481846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.481846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.481846 (E_RNA) where: Base-Base interactions energy: -29.715 where: short stacking energy: -27.711 Base-Backbone interact. energy: -0.411 local terms energy: -57.355676 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -11.249 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -4.644 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: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -80.772180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.772180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.772180 (E_RNA) where: Base-Base interactions energy: -33.455 where: short stacking energy: -25.271 Base-Backbone interact. energy: -0.052 local terms energy: -47.265837 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: 1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -72.204417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.204417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.204417 (E_RNA) where: Base-Base interactions energy: -25.535 where: short stacking energy: -25.535 Base-Backbone interact. energy: -0.099 local terms energy: -46.569816 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -3.484 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -70.035492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.035492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.035492 (E_RNA) where: Base-Base interactions energy: -24.616 where: short stacking energy: -24.677 Base-Backbone interact. energy: -0.138 local terms energy: -45.281109 where: bonds (distance) C4'-P energy: -10.760 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -73.151947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.151947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.151947 (E_RNA) where: Base-Base interactions energy: -26.975 where: short stacking energy: -20.110 Base-Backbone interact. energy: -0.267 local terms energy: -45.910307 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -9.437 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -3.245 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -130.710647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.710647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.710647 (E_RNA) where: Base-Base interactions energy: -58.782 where: short stacking energy: -58.782 Base-Backbone interact. energy: -0.017 local terms energy: -71.911040 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -15.641 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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -114.578590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.578590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.578590 (E_RNA) where: Base-Base interactions energy: -47.049 where: short stacking energy: -46.815 Base-Backbone interact. energy: -0.420 local terms energy: -67.109292 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -120.159563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.159563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.159563 (E_RNA) where: Base-Base interactions energy: -54.441 where: short stacking energy: -53.759 Base-Backbone interact. energy: -0.917 local terms energy: -64.801136 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -14.204 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -94.180922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.180922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.180922 (E_RNA) where: Base-Base interactions energy: -42.568 where: short stacking energy: -42.381 Base-Backbone interact. energy: -0.523 local terms energy: -51.090086 where: bonds (distance) C4'-P energy: -9.567 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -6.307 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: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -90.494030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.494030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.494030 (E_RNA) where: Base-Base interactions energy: -33.249 where: short stacking energy: -33.249 Base-Backbone interact. energy: 0.546 local terms energy: -57.790718 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -9.190 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -11.239 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: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -91.218460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.218460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.218460 (E_RNA) where: Base-Base interactions energy: -38.134 where: short stacking energy: -38.134 Base-Backbone interact. energy: 0.429 local terms energy: -53.513382 where: bonds (distance) C4'-P energy: -7.990 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -97.782808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.782808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.782808 (E_RNA) where: Base-Base interactions energy: -41.788 where: short stacking energy: -41.988 Base-Backbone interact. energy: -0.011 local terms energy: -55.983753 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -88.029418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.029418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.029418 (E_RNA) where: Base-Base interactions energy: -32.033 where: short stacking energy: -30.584 Base-Backbone interact. energy: -0.202 local terms energy: -55.794228 where: bonds (distance) C4'-P energy: -8.699 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -76.777843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.777843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.777843 (E_RNA) where: Base-Base interactions energy: -22.627 where: short stacking energy: -21.524 Base-Backbone interact. energy: -0.161 local terms energy: -53.989914 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -10.667 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -82.236235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.236235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.236235 (E_RNA) where: Base-Base interactions energy: -25.434 where: short stacking energy: -25.434 Base-Backbone interact. energy: -0.210 local terms energy: -56.592273 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -9.833 flat angles P-C4'-P energy: -9.561 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: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -113.366974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.366974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.366974 (E_RNA) where: Base-Base interactions energy: -47.134 where: short stacking energy: -44.751 Base-Backbone interact. energy: -0.221 local terms energy: -66.012103 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -11.273 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: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -117.698105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.698105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.698105 (E_RNA) where: Base-Base interactions energy: -55.839 where: short stacking energy: -55.839 Base-Backbone interact. energy: -0.074 local terms energy: -61.784905 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -10.698 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -103.065916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.065916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.065916 (E_RNA) where: Base-Base interactions energy: -48.132 where: short stacking energy: -40.839 Base-Backbone interact. energy: -1.586 local terms energy: -53.347638 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -98.496997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.496997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.496997 (E_RNA) where: Base-Base interactions energy: -47.347 where: short stacking energy: -42.495 Base-Backbone interact. energy: -1.325 local terms energy: -49.825030 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -6.826 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: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -98.545439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.545439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.545439 (E_RNA) where: Base-Base interactions energy: -39.028 where: short stacking energy: -38.252 Base-Backbone interact. energy: -0.314 local terms energy: -59.203444 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -82.868684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.868684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.868684 (E_RNA) where: Base-Base interactions energy: -32.430 where: short stacking energy: -32.430 Base-Backbone interact. energy: -0.995 local terms energy: -49.443579 where: bonds (distance) C4'-P energy: -9.656 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -77.602788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.602788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.602788 (E_RNA) where: Base-Base interactions energy: -32.445 where: short stacking energy: -27.541 Base-Backbone interact. energy: -0.050 local terms energy: -45.108414 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -10.861 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -82.234293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.234293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.234293 (E_RNA) where: Base-Base interactions energy: -33.569 where: short stacking energy: -32.020 Base-Backbone interact. energy: -0.095 local terms energy: -48.570144 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -10.342 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -79.897254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.897254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.897254 (E_RNA) where: Base-Base interactions energy: -28.951 where: short stacking energy: -28.951 Base-Backbone interact. energy: -0.110 local terms energy: -50.836134 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -6.668 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: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -76.260065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.260065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.260065 (E_RNA) where: Base-Base interactions energy: -33.634 where: short stacking energy: -33.634 Base-Backbone interact. energy: -0.087 local terms energy: -42.539123 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -1.871 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -113.420059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.420059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.420059 (E_RNA) where: Base-Base interactions energy: -54.888 where: short stacking energy: -54.888 Base-Backbone interact. energy: -0.096 local terms energy: -58.436584 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -12.027 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: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -98.788910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.788910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.788910 (E_RNA) where: Base-Base interactions energy: -37.643 where: short stacking energy: -37.643 Base-Backbone interact. energy: -0.106 local terms energy: -61.040041 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -6.808 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: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -93.441639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.441639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.441639 (E_RNA) where: Base-Base interactions energy: -34.361 where: short stacking energy: -33.548 Base-Backbone interact. energy: -0.125 local terms energy: -58.955589 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -6.270 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: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -97.113938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.113938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.113938 (E_RNA) where: Base-Base interactions energy: -39.025 where: short stacking energy: -39.025 Base-Backbone interact. energy: -0.103 local terms energy: -57.986320 where: bonds (distance) C4'-P energy: -9.514 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -10.753 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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -113.112453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.112453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.112453 (E_RNA) where: Base-Base interactions energy: -51.529 where: short stacking energy: -51.529 Base-Backbone interact. energy: -0.742 local terms energy: -60.841347 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -86.035339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.035339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.035339 (E_RNA) where: Base-Base interactions energy: -32.090 where: short stacking energy: -32.090 Base-Backbone interact. energy: -0.079 local terms energy: -53.866626 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -3.727 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -80.516436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.516436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.516436 (E_RNA) where: Base-Base interactions energy: -33.244 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.025 local terms energy: -47.247245 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -8.217 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -3.073 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -91.088678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.088678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.088678 (E_RNA) where: Base-Base interactions energy: -36.407 where: short stacking energy: -35.352 Base-Backbone interact. energy: -0.121 local terms energy: -54.561160 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -10.806 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -73.799202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.799202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.799202 (E_RNA) where: Base-Base interactions energy: -24.189 where: short stacking energy: -24.189 Base-Backbone interact. energy: -0.104 local terms energy: -49.505708 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -70.709952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.709952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.709952 (E_RNA) where: Base-Base interactions energy: -31.728 where: short stacking energy: -26.948 Base-Backbone interact. energy: 0.020 local terms energy: -39.002270 where: bonds (distance) C4'-P energy: -9.347 bonds (distance) P-C4' energy: -10.507 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -116.246150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.246150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.246150 (E_RNA) where: Base-Base interactions energy: -52.357 where: short stacking energy: -52.357 Base-Backbone interact. energy: -0.015 local terms energy: -63.874390 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -112.867266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.867266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.867266 (E_RNA) where: Base-Base interactions energy: -51.524 where: short stacking energy: -50.794 Base-Backbone interact. energy: -0.072 local terms energy: -61.271482 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -11.746 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: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -114.817714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.817714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.817714 (E_RNA) where: Base-Base interactions energy: -50.163 where: short stacking energy: -48.928 Base-Backbone interact. energy: -0.001 local terms energy: -64.653640 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -13.564 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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -112.925522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.925522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.925522 (E_RNA) where: Base-Base interactions energy: -48.909 where: short stacking energy: -47.735 Base-Backbone interact. energy: -0.117 local terms energy: -63.899974 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -11.762 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: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -93.864746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.864746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.864746 (E_RNA) where: Base-Base interactions energy: -41.845 where: short stacking energy: -41.845 Base-Backbone interact. energy: -0.039 local terms energy: -51.980743 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -99.163729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.163729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.163729 (E_RNA) where: Base-Base interactions energy: -43.522 where: short stacking energy: -43.522 Base-Backbone interact. energy: 0.298 local terms energy: -55.939495 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -12.742 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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -86.905018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.905018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.905018 (E_RNA) where: Base-Base interactions energy: -44.179 where: short stacking energy: -44.179 Base-Backbone interact. energy: -0.321 local terms energy: -42.405100 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: 0.229 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -83.196597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.196597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.196597 (E_RNA) where: Base-Base interactions energy: -41.226 where: short stacking energy: -31.865 Base-Backbone interact. energy: -0.167 local terms energy: -41.803886 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -10.166 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: 1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -86.901609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.901609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.901609 (E_RNA) where: Base-Base interactions energy: -31.534 where: short stacking energy: -29.787 Base-Backbone interact. energy: -0.051 local terms energy: -55.315799 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -9.740 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -73.228514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.228514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.228514 (E_RNA) where: Base-Base interactions energy: -32.145 where: short stacking energy: -30.408 Base-Backbone interact. energy: -0.159 local terms energy: -40.924388 where: bonds (distance) C4'-P energy: -5.488 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -128.057439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.057439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.057439 (E_RNA) where: Base-Base interactions energy: -68.107 where: short stacking energy: -68.107 Base-Backbone interact. energy: -0.002 local terms energy: -59.948949 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -10.308 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -120.590394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.590394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.590394 (E_RNA) where: Base-Base interactions energy: -52.223 where: short stacking energy: -52.223 Base-Backbone interact. energy: -0.066 local terms energy: -68.301601 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -103.465295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.465295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.465295 (E_RNA) where: Base-Base interactions energy: -45.363 where: short stacking energy: -45.363 Base-Backbone interact. energy: -0.168 local terms energy: -57.934579 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -86.527925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.527925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.527925 (E_RNA) where: Base-Base interactions energy: -32.364 where: short stacking energy: -32.364 Base-Backbone interact. energy: -0.392 local terms energy: -53.771724 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -5.133 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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -113.841262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.841262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.841262 (E_RNA) where: Base-Base interactions energy: -58.746 where: short stacking energy: -58.746 Base-Backbone interact. energy: -0.099 local terms energy: -54.995864 where: bonds (distance) C4'-P energy: -9.452 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -83.007465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.007465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.007465 (E_RNA) where: Base-Base interactions energy: -31.093 where: short stacking energy: -28.971 Base-Backbone interact. energy: -0.115 local terms energy: -51.798755 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -84.104631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.104631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.104631 (E_RNA) where: Base-Base interactions energy: -38.352 where: short stacking energy: -36.389 Base-Backbone interact. energy: -0.065 local terms energy: -45.687295 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -89.101326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.101326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.101326 (E_RNA) where: Base-Base interactions energy: -35.867 where: short stacking energy: -34.003 Base-Backbone interact. energy: -0.716 local terms energy: -52.517795 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -69.794565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.794565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.794565 (E_RNA) where: Base-Base interactions energy: -30.105 where: short stacking energy: -22.321 Base-Backbone interact. energy: -0.099 local terms energy: -39.589959 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -9.557 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: 1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -76.084735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.084735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.084735 (E_RNA) where: Base-Base interactions energy: -26.059 where: short stacking energy: -23.259 Base-Backbone interact. energy: -1.325 local terms energy: -48.699833 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -10.482 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -5.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -131.646637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.646637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.646637 (E_RNA) where: Base-Base interactions energy: -63.969 where: short stacking energy: -63.969 Base-Backbone interact. energy: -0.000 local terms energy: -67.677212 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -127.185854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.185854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.185854 (E_RNA) where: Base-Base interactions energy: -54.920 where: short stacking energy: -54.920 Base-Backbone interact. energy: -0.018 local terms energy: -72.247495 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -17.014 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: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -115.161103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.161103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.161103 (E_RNA) where: Base-Base interactions energy: -49.513 where: short stacking energy: -49.046 Base-Backbone interact. energy: -0.042 local terms energy: -65.606540 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -104.372632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.372632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.372632 (E_RNA) where: Base-Base interactions energy: -46.903 where: short stacking energy: -46.903 Base-Backbone interact. energy: -0.603 local terms energy: -56.866640 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -101.751130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.751130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.751130 (E_RNA) where: Base-Base interactions energy: -47.330 where: short stacking energy: -44.979 Base-Backbone interact. energy: -0.104 local terms energy: -54.317008 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -10.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -85.063545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.063545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.063545 (E_RNA) where: Base-Base interactions energy: -40.295 where: short stacking energy: -36.287 Base-Backbone interact. energy: -0.367 local terms energy: -44.401399 where: bonds (distance) C4'-P energy: -8.362 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -7.452 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -5.060 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: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -86.255539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.255539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.255539 (E_RNA) where: Base-Base interactions energy: -36.801 where: short stacking energy: -35.230 Base-Backbone interact. energy: -0.129 local terms energy: -49.325678 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -81.477983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.477983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.477983 (E_RNA) where: Base-Base interactions energy: -34.061 where: short stacking energy: -33.975 Base-Backbone interact. energy: -0.327 local terms energy: -47.089302 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -3.883 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: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -74.473223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.473223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.473223 (E_RNA) where: Base-Base interactions energy: -24.949 where: short stacking energy: -24.376 Base-Backbone interact. energy: -0.058 local terms energy: -49.466606 where: bonds (distance) C4'-P energy: -7.344 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -4.945 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: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -68.140434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.140434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.140434 (E_RNA) where: Base-Base interactions energy: -25.414 where: short stacking energy: -25.145 Base-Backbone interact. energy: -0.217 local terms energy: -42.509611 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -2.340 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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -120.475463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.475463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.475463 (E_RNA) where: Base-Base interactions energy: -58.645 where: short stacking energy: -58.645 Base-Backbone interact. energy: -0.000 local terms energy: -61.830440 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -12.783 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -115.690995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.690995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.690995 (E_RNA) where: Base-Base interactions energy: -57.800 where: short stacking energy: -57.800 Base-Backbone interact. energy: -0.042 local terms energy: -57.848396 where: bonds (distance) C4'-P energy: -7.324 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -102.497046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.497046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.497046 (E_RNA) where: Base-Base interactions energy: -47.538 where: short stacking energy: -46.879 Base-Backbone interact. energy: 0.566 local terms energy: -55.524652 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -107.019403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.019403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.019403 (E_RNA) where: Base-Base interactions energy: -47.310 where: short stacking energy: -42.857 Base-Backbone interact. energy: -0.199 local terms energy: -59.511058 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -11.122 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: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -90.677426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.677426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.677426 (E_RNA) where: Base-Base interactions energy: -38.036 where: short stacking energy: -38.036 Base-Backbone interact. energy: 0.007 local terms energy: -52.648303 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -9.231 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -9.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -92.525790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.525790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.525790 (E_RNA) where: Base-Base interactions energy: -40.076 where: short stacking energy: -40.076 Base-Backbone interact. energy: 0.561 local terms energy: -53.011314 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -10.371 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -89.669396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.669396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.669396 (E_RNA) where: Base-Base interactions energy: -40.700 where: short stacking energy: -37.316 Base-Backbone interact. energy: -0.276 local terms energy: -48.693618 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -80.576687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.576687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.576687 (E_RNA) where: Base-Base interactions energy: -29.279 where: short stacking energy: -27.717 Base-Backbone interact. energy: -0.075 local terms energy: -51.221869 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -70.823248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.823248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.823248 (E_RNA) where: Base-Base interactions energy: -23.737 where: short stacking energy: -24.637 Base-Backbone interact. energy: -0.109 local terms energy: -46.976541 where: bonds (distance) C4'-P energy: -7.683 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -7.161 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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -77.261868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.261868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.261868 (E_RNA) where: Base-Base interactions energy: -32.755 where: short stacking energy: -32.755 Base-Backbone interact. energy: -0.930 local terms energy: -43.576772 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -4.806 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -125.557505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.557505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.557505 (E_RNA) where: Base-Base interactions energy: -61.637 where: short stacking energy: -61.637 Base-Backbone interact. energy: -0.089 local terms energy: -63.831432 where: bonds (distance) C4'-P energy: -9.125 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -14.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -112.990937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.990937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.990937 (E_RNA) where: Base-Base interactions energy: -49.780 where: short stacking energy: -49.780 Base-Backbone interact. energy: 1.294 local terms energy: -64.505843 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -14.643 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -115.610563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.610563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.610563 (E_RNA) where: Base-Base interactions energy: -50.715 where: short stacking energy: -49.111 Base-Backbone interact. energy: -0.842 local terms energy: -64.053575 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -12.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -95.959446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.959446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.959446 (E_RNA) where: Base-Base interactions energy: -33.678 where: short stacking energy: -33.501 Base-Backbone interact. energy: -0.078 local terms energy: -62.203207 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -5.429 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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -102.726386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.726386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.726386 (E_RNA) where: Base-Base interactions energy: -41.963 where: short stacking energy: -36.033 Base-Backbone interact. energy: -0.534 local terms energy: -60.229345 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -8.562 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: 426 Temperature: 1.150000 Total energy: -89.230335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.230335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.230335 (E_RNA) where: Base-Base interactions energy: -37.058 where: short stacking energy: -37.058 Base-Backbone interact. energy: -0.021 local terms energy: -52.150788 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -11.670 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -4.920 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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -81.278791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.278791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.278791 (E_RNA) where: Base-Base interactions energy: -33.656 where: short stacking energy: -29.447 Base-Backbone interact. energy: -0.244 local terms energy: -47.378621 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -85.287331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.287331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.287331 (E_RNA) where: Base-Base interactions energy: -31.919 where: short stacking energy: -31.071 Base-Backbone interact. energy: -0.128 local terms energy: -53.240517 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -5.900 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: 426 Temperature: 1.300000 Total energy: -67.286421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.286421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.286421 (E_RNA) where: Base-Base interactions energy: -20.144 where: short stacking energy: -19.129 Base-Backbone interact. energy: -0.392 local terms energy: -46.749943 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: 1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -74.731667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.731667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.731667 (E_RNA) where: Base-Base interactions energy: -27.196 where: short stacking energy: -25.587 Base-Backbone interact. energy: 0.516 local terms energy: -48.051660 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -2.748 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: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -134.532913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.532913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.532913 (E_RNA) where: Base-Base interactions energy: -62.877 where: short stacking energy: -62.877 Base-Backbone interact. energy: -0.012 local terms energy: -71.643849 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -111.324080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.324080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.324080 (E_RNA) where: Base-Base interactions energy: -49.967 where: short stacking energy: -49.967 Base-Backbone interact. energy: -0.084 local terms energy: -61.273047 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -112.348492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.348492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.348492 (E_RNA) where: Base-Base interactions energy: -51.570 where: short stacking energy: -45.822 Base-Backbone interact. energy: -0.040 local terms energy: -60.738791 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -12.406 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: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -110.492159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.492159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.492159 (E_RNA) where: Base-Base interactions energy: -48.976 where: short stacking energy: -48.976 Base-Backbone interact. energy: -0.121 local terms energy: -61.395459 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -88.228849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.228849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.228849 (E_RNA) where: Base-Base interactions energy: -37.316 where: short stacking energy: -36.812 Base-Backbone interact. energy: -0.073 local terms energy: -50.840098 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -83.450069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.450069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.450069 (E_RNA) where: Base-Base interactions energy: -41.766 where: short stacking energy: -36.799 Base-Backbone interact. energy: -0.025 local terms energy: -41.659580 where: bonds (distance) C4'-P energy: -2.633 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -7.769 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: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -77.707593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.707593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.707593 (E_RNA) where: Base-Base interactions energy: -25.894 where: short stacking energy: -25.700 Base-Backbone interact. energy: -0.118 local terms energy: -51.696186 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -81.736630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.736630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.736630 (E_RNA) where: Base-Base interactions energy: -30.898 where: short stacking energy: -28.179 Base-Backbone interact. energy: -0.158 local terms energy: -50.680125 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -5.669 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -75.340363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.340363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.340363 (E_RNA) where: Base-Base interactions energy: -26.274 where: short stacking energy: -22.722 Base-Backbone interact. energy: -0.750 local terms energy: -48.316609 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -4.305 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: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -73.049644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.049644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.049644 (E_RNA) where: Base-Base interactions energy: -37.533 where: short stacking energy: -36.054 Base-Backbone interact. energy: 1.005 local terms energy: -36.522106 where: bonds (distance) C4'-P energy: -6.324 bonds (distance) P-C4' energy: -11.632 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -1.099 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -115.813320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.813320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.813320 (E_RNA) where: Base-Base interactions energy: -50.193 where: short stacking energy: -50.193 Base-Backbone interact. energy: -0.000 local terms energy: -65.619970 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -14.237 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: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -109.819863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.819863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.819863 (E_RNA) where: Base-Base interactions energy: -47.724 where: short stacking energy: -47.724 Base-Backbone interact. energy: -0.024 local terms energy: -62.072711 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -9.689 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -109.644576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.644576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.644576 (E_RNA) where: Base-Base interactions energy: -51.919 where: short stacking energy: -47.555 Base-Backbone interact. energy: -0.001 local terms energy: -57.724584 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -11.352 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -10.079 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: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -103.002925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.002925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.002925 (E_RNA) where: Base-Base interactions energy: -44.804 where: short stacking energy: -40.138 Base-Backbone interact. energy: -0.036 local terms energy: -58.163521 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -9.480 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: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -100.063848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.063848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.063848 (E_RNA) where: Base-Base interactions energy: -47.709 where: short stacking energy: -43.849 Base-Backbone interact. energy: -1.330 local terms energy: -51.025416 where: bonds (distance) C4'-P energy: -9.179 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -83.668505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.668505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.668505 (E_RNA) where: Base-Base interactions energy: -30.736 where: short stacking energy: -30.736 Base-Backbone interact. energy: -0.765 local terms energy: -52.167950 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -3.264 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: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -82.697616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.697616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.697616 (E_RNA) where: Base-Base interactions energy: -38.345 where: short stacking energy: -38.345 Base-Backbone interact. energy: -0.854 local terms energy: -43.498879 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -8.841 flat angles P-C4'-P energy: -3.204 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -82.347662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.347662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.347662 (E_RNA) where: Base-Base interactions energy: -30.518 where: short stacking energy: -26.956 Base-Backbone interact. energy: -0.460 local terms energy: -51.369146 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -75.722723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.722723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.722723 (E_RNA) where: Base-Base interactions energy: -23.781 where: short stacking energy: -23.781 Base-Backbone interact. energy: -0.045 local terms energy: -51.897288 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -76.959621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.959621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.959621 (E_RNA) where: Base-Base interactions energy: -29.170 where: short stacking energy: -29.170 Base-Backbone interact. energy: -0.095 local terms energy: -47.693926 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -136.347469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.347469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.347469 (E_RNA) where: Base-Base interactions energy: -64.315 where: short stacking energy: -64.315 Base-Backbone interact. energy: -0.020 local terms energy: -72.012210 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -18.762 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: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -116.919000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.919000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.919000 (E_RNA) where: Base-Base interactions energy: -52.229 where: short stacking energy: -48.978 Base-Backbone interact. energy: -0.681 local terms energy: -64.008683 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -114.634225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.634225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.634225 (E_RNA) where: Base-Base interactions energy: -56.592 where: short stacking energy: -56.592 Base-Backbone interact. energy: -0.001 local terms energy: -58.041298 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -8.966 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: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -104.138171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.138171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.138171 (E_RNA) where: Base-Base interactions energy: -40.897 where: short stacking energy: -40.897 Base-Backbone interact. energy: -0.037 local terms energy: -63.203949 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -82.721990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.721990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.721990 (E_RNA) where: Base-Base interactions energy: -29.291 where: short stacking energy: -29.484 Base-Backbone interact. energy: -0.090 local terms energy: -53.340780 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -84.122707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.122707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.122707 (E_RNA) where: Base-Base interactions energy: -35.213 where: short stacking energy: -31.458 Base-Backbone interact. energy: -0.202 local terms energy: -48.708476 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -85.970611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.970611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.970611 (E_RNA) where: Base-Base interactions energy: -32.014 where: short stacking energy: -32.014 Base-Backbone interact. energy: -0.023 local terms energy: -53.933322 where: bonds (distance) C4'-P energy: -9.811 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -10.966 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -87.223484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.223484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.223484 (E_RNA) where: Base-Base interactions energy: -34.638 where: short stacking energy: -34.638 Base-Backbone interact. energy: -0.036 local terms energy: -52.549614 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -79.894569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.894569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.894569 (E_RNA) where: Base-Base interactions energy: -31.930 where: short stacking energy: -31.930 Base-Backbone interact. energy: -0.237 local terms energy: -47.727640 where: bonds (distance) C4'-P energy: -8.347 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -4.242 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: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -72.949492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.949492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.949492 (E_RNA) where: Base-Base interactions energy: -23.647 where: short stacking energy: -18.307 Base-Backbone interact. energy: -0.369 local terms energy: -48.933225 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -6.049 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -123.073774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.073774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.073774 (E_RNA) where: Base-Base interactions energy: -61.050 where: short stacking energy: -60.066 Base-Backbone interact. energy: -0.078 local terms energy: -61.945978 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -116.749890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.749890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.749890 (E_RNA) where: Base-Base interactions energy: -50.611 where: short stacking energy: -50.611 Base-Backbone interact. energy: -0.011 local terms energy: -66.127278 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -123.506267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.506267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.506267 (E_RNA) where: Base-Base interactions energy: -52.815 where: short stacking energy: -52.815 Base-Backbone interact. energy: -0.015 local terms energy: -70.676255 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -14.334 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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -102.946596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.946596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.946596 (E_RNA) where: Base-Base interactions energy: -41.358 where: short stacking energy: -40.805 Base-Backbone interact. energy: 0.032 local terms energy: -61.621237 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -10.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -110.065842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.065842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.065842 (E_RNA) where: Base-Base interactions energy: -47.272 where: short stacking energy: -47.272 Base-Backbone interact. energy: -0.110 local terms energy: -62.683903 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -95.080290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.080290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.080290 (E_RNA) where: Base-Base interactions energy: -35.613 where: short stacking energy: -34.719 Base-Backbone interact. energy: -0.085 local terms energy: -59.382402 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -76.454264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.454264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.454264 (E_RNA) where: Base-Base interactions energy: -32.065 where: short stacking energy: -31.124 Base-Backbone interact. energy: -0.064 local terms energy: -44.325701 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -80.268520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.268520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.268520 (E_RNA) where: Base-Base interactions energy: -32.924 where: short stacking energy: -32.924 Base-Backbone interact. energy: -0.012 local terms energy: -47.333251 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -4.891 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -10.084 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: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -77.600319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.600319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.600319 (E_RNA) where: Base-Base interactions energy: -35.146 where: short stacking energy: -30.788 Base-Backbone interact. energy: 3.771 local terms energy: -46.226179 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -4.188 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -77.202508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.202508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.202508 (E_RNA) where: Base-Base interactions energy: -26.233 where: short stacking energy: -25.499 Base-Backbone interact. energy: -0.355 local terms energy: -50.614747 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -122.974554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.974554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.974554 (E_RNA) where: Base-Base interactions energy: -61.710 where: short stacking energy: -58.458 Base-Backbone interact. energy: 0.288 local terms energy: -61.552896 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -13.575 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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -121.941487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.941487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.941487 (E_RNA) where: Base-Base interactions energy: -58.193 where: short stacking energy: -57.234 Base-Backbone interact. energy: -0.094 local terms energy: -63.654574 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -13.221 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: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -125.964930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.964930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.964930 (E_RNA) where: Base-Base interactions energy: -63.360 where: short stacking energy: -63.326 Base-Backbone interact. energy: -0.000 local terms energy: -62.604772 where: bonds (distance) C4'-P energy: -10.304 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -17.080 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -95.041184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.041184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.041184 (E_RNA) where: Base-Base interactions energy: -39.680 where: short stacking energy: -39.027 Base-Backbone interact. energy: -0.060 local terms energy: -55.301582 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -97.351924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.351924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.351924 (E_RNA) where: Base-Base interactions energy: -40.698 where: short stacking energy: -39.469 Base-Backbone interact. energy: -0.001 local terms energy: -56.652604 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -103.824209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.824209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.824209 (E_RNA) where: Base-Base interactions energy: -46.153 where: short stacking energy: -45.567 Base-Backbone interact. energy: -0.018 local terms energy: -57.652630 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -11.843 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -13.354 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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -84.230220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.230220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.230220 (E_RNA) where: Base-Base interactions energy: -40.584 where: short stacking energy: -35.970 Base-Backbone interact. energy: -0.131 local terms energy: -43.515716 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -7.131 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -88.331147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.331147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.331147 (E_RNA) where: Base-Base interactions energy: -35.374 where: short stacking energy: -35.374 Base-Backbone interact. energy: -0.221 local terms energy: -52.736651 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -83.236430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.236430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.236430 (E_RNA) where: Base-Base interactions energy: -28.262 where: short stacking energy: -24.996 Base-Backbone interact. energy: 0.141 local terms energy: -55.115404 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -78.851385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.851385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.851385 (E_RNA) where: Base-Base interactions energy: -30.056 where: short stacking energy: -23.096 Base-Backbone interact. energy: -0.335 local terms energy: -48.460163 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -127.845777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.845777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.845777 (E_RNA) where: Base-Base interactions energy: -61.067 where: short stacking energy: -56.347 Base-Backbone interact. energy: -0.735 local terms energy: -66.044077 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -111.010107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.010107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.010107 (E_RNA) where: Base-Base interactions energy: -51.019 where: short stacking energy: -45.705 Base-Backbone interact. energy: -0.089 local terms energy: -59.901731 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -126.102636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.102636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.102636 (E_RNA) where: Base-Base interactions energy: -56.141 where: short stacking energy: -56.141 Base-Backbone interact. energy: -0.074 local terms energy: -69.888242 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -12.340 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -105.617643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.617643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.617643 (E_RNA) where: Base-Base interactions energy: -46.551 where: short stacking energy: -42.952 Base-Backbone interact. energy: -0.148 local terms energy: -58.918757 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -9.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -89.697269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.697269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.697269 (E_RNA) where: Base-Base interactions energy: -39.206 where: short stacking energy: -39.206 Base-Backbone interact. energy: -0.004 local terms energy: -50.487707 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -10.632 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -80.818527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.818527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.818527 (E_RNA) where: Base-Base interactions energy: -35.624 where: short stacking energy: -21.684 Base-Backbone interact. energy: -1.089 local terms energy: -44.105173 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -10.107 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: 1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -87.910850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.910850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.910850 (E_RNA) where: Base-Base interactions energy: -34.463 where: short stacking energy: -34.463 Base-Backbone interact. energy: -0.060 local terms energy: -53.387677 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -10.144 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -5.180 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: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -68.997627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.997627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.997627 (E_RNA) where: Base-Base interactions energy: -23.853 where: short stacking energy: -23.838 Base-Backbone interact. energy: 0.272 local terms energy: -45.415947 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -9.996 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -80.013827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.013827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.013827 (E_RNA) where: Base-Base interactions energy: -33.750 where: short stacking energy: -33.509 Base-Backbone interact. energy: -0.025 local terms energy: -46.239486 where: bonds (distance) C4'-P energy: -5.262 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -6.943 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: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -66.332004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.332004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.332004 (E_RNA) where: Base-Base interactions energy: -24.583 where: short stacking energy: -23.257 Base-Backbone interact. energy: -0.099 local terms energy: -41.649948 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -7.433 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -126.730577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.730577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.730577 (E_RNA) where: Base-Base interactions energy: -56.734 where: short stacking energy: -54.603 Base-Backbone interact. energy: -0.188 local terms energy: -69.808273 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -115.272975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.272975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.272975 (E_RNA) where: Base-Base interactions energy: -54.487 where: short stacking energy: -48.299 Base-Backbone interact. energy: -0.927 local terms energy: -59.858691 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -7.646 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: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -99.942722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.942722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.942722 (E_RNA) where: Base-Base interactions energy: -45.384 where: short stacking energy: -42.549 Base-Backbone interact. energy: -0.029 local terms energy: -54.529901 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -10.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -102.217965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.217965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.217965 (E_RNA) where: Base-Base interactions energy: -49.779 where: short stacking energy: -49.779 Base-Backbone interact. energy: -0.022 local terms energy: -52.416068 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -14.444 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -106.859015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.859015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.859015 (E_RNA) where: Base-Base interactions energy: -48.771 where: short stacking energy: -46.195 Base-Backbone interact. energy: -0.407 local terms energy: -57.681292 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -87.695908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.695908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.695908 (E_RNA) where: Base-Base interactions energy: -34.510 where: short stacking energy: -33.834 Base-Backbone interact. energy: -0.675 local terms energy: -52.511255 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -7.067 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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -85.411775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.411775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.411775 (E_RNA) where: Base-Base interactions energy: -37.875 where: short stacking energy: -38.027 Base-Backbone interact. energy: -0.063 local terms energy: -47.473822 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -8.788 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -4.645 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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -86.497101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.497101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.497101 (E_RNA) where: Base-Base interactions energy: -31.354 where: short stacking energy: -28.203 Base-Backbone interact. energy: -0.052 local terms energy: -55.090756 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -10.240 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -78.307143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.307143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.307143 (E_RNA) where: Base-Base interactions energy: -31.430 where: short stacking energy: -31.430 Base-Backbone interact. energy: -0.072 local terms energy: -46.805677 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -8.627 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -77.636959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.636959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.636959 (E_RNA) where: Base-Base interactions energy: -37.887 where: short stacking energy: -37.887 Base-Backbone interact. energy: 1.493 local terms energy: -41.243055 where: bonds (distance) C4'-P energy: -5.398 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -118.498359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.498359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.498359 (E_RNA) where: Base-Base interactions energy: -57.427 where: short stacking energy: -52.915 Base-Backbone interact. energy: -0.170 local terms energy: -60.900682 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -133.125519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.125519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.125519 (E_RNA) where: Base-Base interactions energy: -66.086 where: short stacking energy: -58.907 Base-Backbone interact. energy: -0.053 local terms energy: -66.986527 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -113.358109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.358109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.358109 (E_RNA) where: Base-Base interactions energy: -53.742 where: short stacking energy: -52.033 Base-Backbone interact. energy: -0.000 local terms energy: -59.615556 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -103.389400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.389400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.389400 (E_RNA) where: Base-Base interactions energy: -45.249 where: short stacking energy: -44.671 Base-Backbone interact. energy: -0.256 local terms energy: -57.884639 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -4.093 tors. eta vs tors. theta energy: -11.762 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: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -89.099124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.099124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.099124 (E_RNA) where: Base-Base interactions energy: -38.534 where: short stacking energy: -38.534 Base-Backbone interact. energy: -0.003 local terms energy: -50.562435 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -10.240 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -95.292308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.292308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.292308 (E_RNA) where: Base-Base interactions energy: -44.935 where: short stacking energy: -44.935 Base-Backbone interact. energy: -0.003 local terms energy: -50.354701 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -10.425 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -102.497932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.497932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.497932 (E_RNA) where: Base-Base interactions energy: -43.979 where: short stacking energy: -43.947 Base-Backbone interact. energy: -0.293 local terms energy: -58.225700 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -81.086904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.086904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.086904 (E_RNA) where: Base-Base interactions energy: -31.392 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.190 local terms energy: -49.505273 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -74.044372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.044372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.044372 (E_RNA) where: Base-Base interactions energy: -28.341 where: short stacking energy: -28.341 Base-Backbone interact. energy: -0.011 local terms energy: -45.692337 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -9.601 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -65.798253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.798253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.798253 (E_RNA) where: Base-Base interactions energy: -25.759 where: short stacking energy: -25.959 Base-Backbone interact. energy: -0.288 local terms energy: -39.750734 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -5.439 flat angles P-C4'-P energy: -8.701 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: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -135.999238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.999238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.999238 (E_RNA) where: Base-Base interactions energy: -62.377 where: short stacking energy: -62.377 Base-Backbone interact. energy: -0.000 local terms energy: -73.622099 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -116.955727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.955727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.955727 (E_RNA) where: Base-Base interactions energy: -51.977 where: short stacking energy: -50.613 Base-Backbone interact. energy: -0.804 local terms energy: -64.174663 where: bonds (distance) C4'-P energy: -10.015 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -11.938 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: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -113.457188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.457188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.457188 (E_RNA) where: Base-Base interactions energy: -52.465 where: short stacking energy: -52.465 Base-Backbone interact. energy: -0.063 local terms energy: -60.929465 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -105.548884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.548884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.548884 (E_RNA) where: Base-Base interactions energy: -48.147 where: short stacking energy: -47.698 Base-Backbone interact. energy: -0.464 local terms energy: -56.938474 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -88.036752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.036752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.036752 (E_RNA) where: Base-Base interactions energy: -30.547 where: short stacking energy: -30.547 Base-Backbone interact. energy: -0.115 local terms energy: -57.374787 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -8.253 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -90.935927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.935927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.935927 (E_RNA) where: Base-Base interactions energy: -36.508 where: short stacking energy: -37.108 Base-Backbone interact. energy: -0.077 local terms energy: -54.350345 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -94.010411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.010411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.010411 (E_RNA) where: Base-Base interactions energy: -44.859 where: short stacking energy: -44.859 Base-Backbone interact. energy: -0.344 local terms energy: -48.807223 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -6.329 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: 435 Temperature: 1.250000 Total energy: -91.591382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.591382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.591382 (E_RNA) where: Base-Base interactions energy: -38.380 where: short stacking energy: -34.069 Base-Backbone interact. energy: -0.027 local terms energy: -53.183596 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -85.576147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.576147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.576147 (E_RNA) where: Base-Base interactions energy: -41.534 where: short stacking energy: -41.534 Base-Backbone interact. energy: -0.090 local terms energy: -43.951997 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -71.814134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.814134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.814134 (E_RNA) where: Base-Base interactions energy: -27.053 where: short stacking energy: -17.741 Base-Backbone interact. energy: 0.042 local terms energy: -44.803205 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -9.856 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: 4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -129.116575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.116575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.116575 (E_RNA) where: Base-Base interactions energy: -60.368 where: short stacking energy: -56.923 Base-Backbone interact. energy: -0.008 local terms energy: -68.740562 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -113.235971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.235971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.235971 (E_RNA) where: Base-Base interactions energy: -54.963 where: short stacking energy: -48.287 Base-Backbone interact. energy: -0.194 local terms energy: -58.078694 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -11.641 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: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -115.996239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.996239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.996239 (E_RNA) where: Base-Base interactions energy: -50.491 where: short stacking energy: -50.369 Base-Backbone interact. energy: -0.270 local terms energy: -65.235105 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -109.608328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.608328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.608328 (E_RNA) where: Base-Base interactions energy: -49.050 where: short stacking energy: -49.050 Base-Backbone interact. energy: -0.000 local terms energy: -60.558146 where: bonds (distance) C4'-P energy: -9.849 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -95.181427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.181427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.181427 (E_RNA) where: Base-Base interactions energy: -44.068 where: short stacking energy: -43.140 Base-Backbone interact. energy: -0.001 local terms energy: -51.111894 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -11.418 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: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -100.392798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.392798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.392798 (E_RNA) where: Base-Base interactions energy: -40.057 where: short stacking energy: -40.157 Base-Backbone interact. energy: -0.022 local terms energy: -60.313489 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -5.744 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: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -88.779284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.779284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.779284 (E_RNA) where: Base-Base interactions energy: -43.201 where: short stacking energy: -41.804 Base-Backbone interact. energy: -0.041 local terms energy: -45.537044 where: bonds (distance) C4'-P energy: -8.897 bonds (distance) P-C4' energy: -10.874 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -9.511 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: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -88.964391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.964391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.964391 (E_RNA) where: Base-Base interactions energy: -39.747 where: short stacking energy: -39.747 Base-Backbone interact. energy: -0.008 local terms energy: -49.209047 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -9.922 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -4.408 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: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -66.881204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.881204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.881204 (E_RNA) where: Base-Base interactions energy: -30.800 where: short stacking energy: -30.800 Base-Backbone interact. energy: -0.064 local terms energy: -36.017378 where: bonds (distance) C4'-P energy: -9.985 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -2.923 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -71.456329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.456329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.456329 (E_RNA) where: Base-Base interactions energy: -29.819 where: short stacking energy: -29.819 Base-Backbone interact. energy: -0.571 local terms energy: -41.066673 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: 1.176 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -125.474704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.474704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.474704 (E_RNA) where: Base-Base interactions energy: -61.144 where: short stacking energy: -61.144 Base-Backbone interact. energy: -0.000 local terms energy: -64.330319 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -8.063 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: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -116.442896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.442896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.442896 (E_RNA) where: Base-Base interactions energy: -53.786 where: short stacking energy: -45.002 Base-Backbone interact. energy: -0.520 local terms energy: -62.136461 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -9.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -112.477163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.477163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.477163 (E_RNA) where: Base-Base interactions energy: -48.661 where: short stacking energy: -48.639 Base-Backbone interact. energy: -0.034 local terms energy: -63.782305 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -101.580348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.580348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.580348 (E_RNA) where: Base-Base interactions energy: -43.390 where: short stacking energy: -43.390 Base-Backbone interact. energy: -0.061 local terms energy: -58.129318 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -9.615 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: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -90.897197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.897197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.897197 (E_RNA) where: Base-Base interactions energy: -42.439 where: short stacking energy: -42.439 Base-Backbone interact. energy: -0.127 local terms energy: -48.331180 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -93.772033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.772033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.772033 (E_RNA) where: Base-Base interactions energy: -39.455 where: short stacking energy: -39.455 Base-Backbone interact. energy: -0.006 local terms energy: -54.310993 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -87.146897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.146897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.146897 (E_RNA) where: Base-Base interactions energy: -33.364 where: short stacking energy: -32.791 Base-Backbone interact. energy: 1.164 local terms energy: -54.947152 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -10.210 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -84.845725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.845725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.845725 (E_RNA) where: Base-Base interactions energy: -36.035 where: short stacking energy: -34.483 Base-Backbone interact. energy: 2.688 local terms energy: -51.498853 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -10.012 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -78.773479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.773479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.773479 (E_RNA) where: Base-Base interactions energy: -25.940 where: short stacking energy: -25.940 Base-Backbone interact. energy: -0.009 local terms energy: -52.824684 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -9.295 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: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -65.864122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.864122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.864122 (E_RNA) where: Base-Base interactions energy: -16.314 where: short stacking energy: -16.314 Base-Backbone interact. energy: -0.757 local terms energy: -48.792790 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -135.663740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.663740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.663740 (E_RNA) where: Base-Base interactions energy: -67.662 where: short stacking energy: -67.662 Base-Backbone interact. energy: -0.012 local terms energy: -67.989986 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -124.718007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.718007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.718007 (E_RNA) where: Base-Base interactions energy: -58.229 where: short stacking energy: -58.229 Base-Backbone interact. energy: -0.109 local terms energy: -66.379628 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -109.812880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.812880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.812880 (E_RNA) where: Base-Base interactions energy: -54.000 where: short stacking energy: -51.116 Base-Backbone interact. energy: -0.748 local terms energy: -55.065286 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -6.073 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -114.727722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.727722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.727722 (E_RNA) where: Base-Base interactions energy: -52.143 where: short stacking energy: -52.143 Base-Backbone interact. energy: -0.019 local terms energy: -62.566325 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -88.884336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.884336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.884336 (E_RNA) where: Base-Base interactions energy: -37.185 where: short stacking energy: -37.185 Base-Backbone interact. energy: -0.127 local terms energy: -51.572603 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -89.099731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.099731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.099731 (E_RNA) where: Base-Base interactions energy: -34.301 where: short stacking energy: -34.301 Base-Backbone interact. energy: -0.005 local terms energy: -54.793130 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -6.536 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -90.138048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.138048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.138048 (E_RNA) where: Base-Base interactions energy: -38.214 where: short stacking energy: -37.188 Base-Backbone interact. energy: -0.503 local terms energy: -51.421707 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -76.490427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.490427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.490427 (E_RNA) where: Base-Base interactions energy: -28.731 where: short stacking energy: -28.731 Base-Backbone interact. energy: -0.100 local terms energy: -47.660097 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -5.698 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -76.769356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.769356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.769356 (E_RNA) where: Base-Base interactions energy: -23.666 where: short stacking energy: -23.666 Base-Backbone interact. energy: -0.007 local terms energy: -53.096422 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -3.260 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: 438 Temperature: 1.350000 Total energy: -70.310576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.310576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.310576 (E_RNA) where: Base-Base interactions energy: -26.942 where: short stacking energy: -26.334 Base-Backbone interact. energy: -0.023 local terms energy: -43.346272 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -7.040 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -128.147349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.147349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.147349 (E_RNA) where: Base-Base interactions energy: -58.146 where: short stacking energy: -57.346 Base-Backbone interact. energy: -0.001 local terms energy: -70.000438 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -15.288 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: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -111.417910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.417910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.417910 (E_RNA) where: Base-Base interactions energy: -50.373 where: short stacking energy: -50.373 Base-Backbone interact. energy: -0.734 local terms energy: -60.310902 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -126.167588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.167588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.167588 (E_RNA) where: Base-Base interactions energy: -63.863 where: short stacking energy: -63.863 Base-Backbone interact. energy: -0.309 local terms energy: -61.995343 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -13.049 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: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -100.752930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.752930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.752930 (E_RNA) where: Base-Base interactions energy: -39.394 where: short stacking energy: -39.394 Base-Backbone interact. energy: -0.091 local terms energy: -61.268256 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -8.898 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: 439 Temperature: 1.100000 Total energy: -95.193807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.193807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.193807 (E_RNA) where: Base-Base interactions energy: -43.619 where: short stacking energy: -38.597 Base-Backbone interact. energy: 0.378 local terms energy: -51.952979 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -5.881 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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -87.414932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.414932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.414932 (E_RNA) where: Base-Base interactions energy: -36.113 where: short stacking energy: -36.113 Base-Backbone interact. energy: -0.003 local terms energy: -51.299011 where: bonds (distance) C4'-P energy: -9.724 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -84.347733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.347733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.347733 (E_RNA) where: Base-Base interactions energy: -31.052 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.066 local terms energy: -53.229515 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -77.668335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.668335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.668335 (E_RNA) where: Base-Base interactions energy: -32.197 where: short stacking energy: -29.281 Base-Backbone interact. energy: -0.109 local terms energy: -45.361867 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -72.099896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.099896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.099896 (E_RNA) where: Base-Base interactions energy: -26.315 where: short stacking energy: -26.315 Base-Backbone interact. energy: -0.835 local terms energy: -44.950061 where: bonds (distance) C4'-P energy: -9.584 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -72.065360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.065360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.065360 (E_RNA) where: Base-Base interactions energy: -26.748 where: short stacking energy: -22.277 Base-Backbone interact. energy: -0.604 local terms energy: -44.712538 where: bonds (distance) C4'-P energy: -7.734 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -142.738298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.738298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.738298 (E_RNA) where: Base-Base interactions energy: -68.717 where: short stacking energy: -68.717 Base-Backbone interact. energy: 1.535 local terms energy: -75.556887 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -123.447803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.447803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.447803 (E_RNA) where: Base-Base interactions energy: -57.777 where: short stacking energy: -57.505 Base-Backbone interact. energy: -0.000 local terms energy: -65.670777 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -102.183864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.183864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.183864 (E_RNA) where: Base-Base interactions energy: -50.047 where: short stacking energy: -47.702 Base-Backbone interact. energy: -0.167 local terms energy: -51.970413 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -90.785007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.785007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.785007 (E_RNA) where: Base-Base interactions energy: -36.166 where: short stacking energy: -34.764 Base-Backbone interact. energy: -0.016 local terms energy: -54.603777 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -92.287885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.287885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.287885 (E_RNA) where: Base-Base interactions energy: -32.367 where: short stacking energy: -32.367 Base-Backbone interact. energy: -0.072 local terms energy: -59.848320 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -7.085 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -98.058420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.058420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058420 (E_RNA) where: Base-Base interactions energy: -40.491 where: short stacking energy: -39.402 Base-Backbone interact. energy: 0.775 local terms energy: -58.341516 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -6.574 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: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -84.519082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.519082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.519082 (E_RNA) where: Base-Base interactions energy: -32.544 where: short stacking energy: -32.544 Base-Backbone interact. energy: -0.071 local terms energy: -51.904009 where: bonds (distance) C4'-P energy: -9.696 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -8.334 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: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -88.782756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.782756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.782756 (E_RNA) where: Base-Base interactions energy: -33.242 where: short stacking energy: -32.271 Base-Backbone interact. energy: -0.255 local terms energy: -55.285588 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -74.569139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.569139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.569139 (E_RNA) where: Base-Base interactions energy: -22.729 where: short stacking energy: -22.729 Base-Backbone interact. energy: -0.292 local terms energy: -51.547619 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -1.563 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: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -79.172593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.172593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.172593 (E_RNA) where: Base-Base interactions energy: -35.780 where: short stacking energy: -36.636 Base-Backbone interact. energy: -0.123 local terms energy: -43.269371 where: bonds (distance) C4'-P energy: -8.505 bonds (distance) P-C4' energy: -9.441 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -137.961412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.961412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.961412 (E_RNA) where: Base-Base interactions energy: -68.537 where: short stacking energy: -68.537 Base-Backbone interact. energy: -0.002 local terms energy: -69.422027 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -19.846 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: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -110.867744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.867744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.867744 (E_RNA) where: Base-Base interactions energy: -48.151 where: short stacking energy: -44.692 Base-Backbone interact. energy: -0.063 local terms energy: -62.653632 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -109.853001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.853001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.853001 (E_RNA) where: Base-Base interactions energy: -56.463 where: short stacking energy: -54.507 Base-Backbone interact. energy: -0.019 local terms energy: -53.370625 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -89.407430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.407430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.407430 (E_RNA) where: Base-Base interactions energy: -46.195 where: short stacking energy: -46.140 Base-Backbone interact. energy: -0.004 local terms energy: -43.208568 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -5.559 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -91.461350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.461350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.461350 (E_RNA) where: Base-Base interactions energy: -35.709 where: short stacking energy: -35.703 Base-Backbone interact. energy: 0.252 local terms energy: -56.004846 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -88.215407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.215407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.215407 (E_RNA) where: Base-Base interactions energy: -38.188 where: short stacking energy: -36.888 Base-Backbone interact. energy: -0.148 local terms energy: -49.880100 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -10.349 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -91.366748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.366748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.366748 (E_RNA) where: Base-Base interactions energy: -38.572 where: short stacking energy: -38.425 Base-Backbone interact. energy: -0.079 local terms energy: -52.715064 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -75.426433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.426433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.426433 (E_RNA) where: Base-Base interactions energy: -22.454 where: short stacking energy: -22.454 Base-Backbone interact. energy: -0.095 local terms energy: -52.878298 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -79.038075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.038075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.038075 (E_RNA) where: Base-Base interactions energy: -33.793 where: short stacking energy: -33.793 Base-Backbone interact. energy: -0.000 local terms energy: -45.244843 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -7.803 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: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -60.505269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.505269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.505269 (E_RNA) where: Base-Base interactions energy: -20.392 where: short stacking energy: -20.122 Base-Backbone interact. energy: -0.201 local terms energy: -39.911899 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -137.817444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.817444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.817444 (E_RNA) where: Base-Base interactions energy: -65.719 where: short stacking energy: -65.719 Base-Backbone interact. energy: -0.004 local terms energy: -72.094380 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -137.510420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.510420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.510420 (E_RNA) where: Base-Base interactions energy: -63.766 where: short stacking energy: -63.766 Base-Backbone interact. energy: -0.004 local terms energy: -73.740618 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -19.984 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: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -107.888561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.888561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.888561 (E_RNA) where: Base-Base interactions energy: -48.189 where: short stacking energy: -48.189 Base-Backbone interact. energy: -0.182 local terms energy: -59.517000 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -95.589650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.589650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.589650 (E_RNA) where: Base-Base interactions energy: -39.720 where: short stacking energy: -38.627 Base-Backbone interact. energy: -0.073 local terms energy: -55.796768 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -5.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -90.046924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.046924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.046924 (E_RNA) where: Base-Base interactions energy: -36.565 where: short stacking energy: -32.538 Base-Backbone interact. energy: -0.141 local terms energy: -53.340333 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -11.530 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -97.168825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.168825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.168825 (E_RNA) where: Base-Base interactions energy: -42.486 where: short stacking energy: -42.271 Base-Backbone interact. energy: -0.005 local terms energy: -54.677635 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -12.353 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: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -77.712426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.712426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.712426 (E_RNA) where: Base-Base interactions energy: -26.009 where: short stacking energy: -27.014 Base-Backbone interact. energy: -1.328 local terms energy: -50.375644 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: 2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -83.526039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.526039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.526039 (E_RNA) where: Base-Base interactions energy: -33.028 where: short stacking energy: -30.842 Base-Backbone interact. energy: -0.149 local terms energy: -50.348567 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -84.990205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.990205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.990205 (E_RNA) where: Base-Base interactions energy: -31.089 where: short stacking energy: -30.522 Base-Backbone interact. energy: -0.058 local terms energy: -53.842928 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -11.060 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -83.428933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.428933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.428933 (E_RNA) where: Base-Base interactions energy: -32.634 where: short stacking energy: -30.186 Base-Backbone interact. energy: -0.248 local terms energy: -50.547567 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -5.911 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -139.210983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.210983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.210983 (E_RNA) where: Base-Base interactions energy: -69.787 where: short stacking energy: -69.787 Base-Backbone interact. energy: -0.000 local terms energy: -69.423576 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -19.198 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: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -111.548096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.548096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.548096 (E_RNA) where: Base-Base interactions energy: -47.356 where: short stacking energy: -47.356 Base-Backbone interact. energy: -0.087 local terms energy: -64.104919 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -12.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -116.910862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.910862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.910862 (E_RNA) where: Base-Base interactions energy: -51.248 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.124 local terms energy: -65.539040 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -14.151 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: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -84.998579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.998579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.998579 (E_RNA) where: Base-Base interactions energy: -35.218 where: short stacking energy: -31.224 Base-Backbone interact. energy: 0.567 local terms energy: -50.347222 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -103.084136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.084136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.084136 (E_RNA) where: Base-Base interactions energy: -45.692 where: short stacking energy: -42.293 Base-Backbone interact. energy: -0.734 local terms energy: -56.658158 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -10.124 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: 443 Temperature: 1.150000 Total energy: -90.114811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.114811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.114811 (E_RNA) where: Base-Base interactions energy: -33.223 where: short stacking energy: -34.350 Base-Backbone interact. energy: -0.086 local terms energy: -56.806123 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -100.944096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.944096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.944096 (E_RNA) where: Base-Base interactions energy: -42.979 where: short stacking energy: -42.979 Base-Backbone interact. energy: -0.006 local terms energy: -57.958735 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -81.046147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.046147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.046147 (E_RNA) where: Base-Base interactions energy: -37.062 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.182 local terms energy: -43.802484 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -8.580 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -66.947469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.947469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.947469 (E_RNA) where: Base-Base interactions energy: -21.218 where: short stacking energy: -20.828 Base-Backbone interact. energy: -0.056 local terms energy: -45.673162 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -2.199 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: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -71.068906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.068906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.068906 (E_RNA) where: Base-Base interactions energy: -26.725 where: short stacking energy: -26.725 Base-Backbone interact. energy: -0.168 local terms energy: -44.175461 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -129.486856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.486856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.486856 (E_RNA) where: Base-Base interactions energy: -61.863 where: short stacking energy: -58.802 Base-Backbone interact. energy: -0.313 local terms energy: -67.310470 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -118.703762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.703762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.703762 (E_RNA) where: Base-Base interactions energy: -53.255 where: short stacking energy: -53.255 Base-Backbone interact. energy: -0.000 local terms energy: -65.448287 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -11.387 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: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -112.771187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.771187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.771187 (E_RNA) where: Base-Base interactions energy: -50.334 where: short stacking energy: -50.334 Base-Backbone interact. energy: -0.002 local terms energy: -62.434889 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -12.382 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: 444 Temperature: 1.050000 Total energy: -102.908108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.908108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.908108 (E_RNA) where: Base-Base interactions energy: -40.387 where: short stacking energy: -40.387 Base-Backbone interact. energy: -0.292 local terms energy: -62.228688 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -9.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -95.984509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.984509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.984509 (E_RNA) where: Base-Base interactions energy: -44.731 where: short stacking energy: -43.416 Base-Backbone interact. energy: -0.033 local terms energy: -51.220966 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -93.979299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.979299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.979299 (E_RNA) where: Base-Base interactions energy: -36.501 where: short stacking energy: -36.501 Base-Backbone interact. energy: -0.100 local terms energy: -57.378475 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -83.235543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.235543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.235543 (E_RNA) where: Base-Base interactions energy: -35.535 where: short stacking energy: -35.535 Base-Backbone interact. energy: -0.087 local terms energy: -47.614065 where: bonds (distance) C4'-P energy: -8.914 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -84.299329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.299329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.299329 (E_RNA) where: Base-Base interactions energy: -39.947 where: short stacking energy: -39.632 Base-Backbone interact. energy: 1.519 local terms energy: -45.871681 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -10.635 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -85.803794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.803794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.803794 (E_RNA) where: Base-Base interactions energy: -33.919 where: short stacking energy: -33.919 Base-Backbone interact. energy: -0.096 local terms energy: -51.788655 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -4.119 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -66.404026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.404026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.404026 (E_RNA) where: Base-Base interactions energy: -21.687 where: short stacking energy: -21.687 Base-Backbone interact. energy: 1.022 local terms energy: -45.739718 where: bonds (distance) C4'-P energy: -9.604 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -136.778598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.778598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.778598 (E_RNA) where: Base-Base interactions energy: -66.607 where: short stacking energy: -62.971 Base-Backbone interact. energy: -0.334 local terms energy: -69.837445 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -125.038318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.038318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.038318 (E_RNA) where: Base-Base interactions energy: -58.393 where: short stacking energy: -58.393 Base-Backbone interact. energy: -0.099 local terms energy: -66.546341 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -96.700159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.700159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.700159 (E_RNA) where: Base-Base interactions energy: -43.133 where: short stacking energy: -43.133 Base-Backbone interact. energy: -0.176 local terms energy: -53.390571 where: bonds (distance) C4'-P energy: -5.748 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -102.777204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.777204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.777204 (E_RNA) where: Base-Base interactions energy: -42.875 where: short stacking energy: -42.875 Base-Backbone interact. energy: -0.000 local terms energy: -59.901916 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -104.639799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.639799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.639799 (E_RNA) where: Base-Base interactions energy: -44.236 where: short stacking energy: -44.236 Base-Backbone interact. energy: -0.033 local terms energy: -60.370852 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -88.658775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.658775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.658775 (E_RNA) where: Base-Base interactions energy: -33.633 where: short stacking energy: -29.271 Base-Backbone interact. energy: -1.753 local terms energy: -53.273402 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -88.527202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.527202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.527202 (E_RNA) where: Base-Base interactions energy: -34.812 where: short stacking energy: -34.812 Base-Backbone interact. energy: -0.102 local terms energy: -53.612427 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -80.096466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.096466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.096466 (E_RNA) where: Base-Base interactions energy: -30.253 where: short stacking energy: -30.253 Base-Backbone interact. energy: -0.061 local terms energy: -49.782619 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -79.014762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.014762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.014762 (E_RNA) where: Base-Base interactions energy: -36.240 where: short stacking energy: -35.679 Base-Backbone interact. energy: -1.516 local terms energy: -41.258460 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -8.813 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -4.000 tors. eta vs tors. theta energy: -5.758 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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -81.625156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.625156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.625156 (E_RNA) where: Base-Base interactions energy: -32.340 where: short stacking energy: -32.340 Base-Backbone interact. energy: -0.177 local terms energy: -49.108172 where: bonds (distance) C4'-P energy: -10.429 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -129.942865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.942865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.942865 (E_RNA) where: Base-Base interactions energy: -61.704 where: short stacking energy: -61.704 Base-Backbone interact. energy: -0.019 local terms energy: -68.220104 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -121.765226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.765226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.765226 (E_RNA) where: Base-Base interactions energy: -56.623 where: short stacking energy: -54.915 Base-Backbone interact. energy: -0.074 local terms energy: -65.068782 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -13.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -112.446263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.446263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.446263 (E_RNA) where: Base-Base interactions energy: -54.537 where: short stacking energy: -54.537 Base-Backbone interact. energy: -0.013 local terms energy: -57.896475 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -1.093 tors. eta vs tors. theta energy: -13.314 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -98.341468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.341468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.341468 (E_RNA) where: Base-Base interactions energy: -40.608 where: short stacking energy: -34.129 Base-Backbone interact. energy: -0.054 local terms energy: -57.679406 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -94.443690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.443690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.443690 (E_RNA) where: Base-Base interactions energy: -42.405 where: short stacking energy: -40.002 Base-Backbone interact. energy: -0.090 local terms energy: -51.948782 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -98.422146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.422146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.422146 (E_RNA) where: Base-Base interactions energy: -40.831 where: short stacking energy: -40.831 Base-Backbone interact. energy: -0.109 local terms energy: -57.481921 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -80.461603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.461603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.461603 (E_RNA) where: Base-Base interactions energy: -28.785 where: short stacking energy: -28.785 Base-Backbone interact. energy: -0.028 local terms energy: -51.648328 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -91.526410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.526410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.526410 (E_RNA) where: Base-Base interactions energy: -41.143 where: short stacking energy: -41.143 Base-Backbone interact. energy: -0.071 local terms energy: -50.312941 where: bonds (distance) C4'-P energy: -5.412 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -76.034706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.034706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.034706 (E_RNA) where: Base-Base interactions energy: -28.995 where: short stacking energy: -28.792 Base-Backbone interact. energy: -1.350 local terms energy: -45.689692 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -1.507 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: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -81.414087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.414087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.414087 (E_RNA) where: Base-Base interactions energy: -30.894 where: short stacking energy: -20.410 Base-Backbone interact. energy: -0.161 local terms energy: -50.358869 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -10.741 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -134.358046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.358046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.358046 (E_RNA) where: Base-Base interactions energy: -63.754 where: short stacking energy: -63.754 Base-Backbone interact. energy: -0.021 local terms energy: -70.583517 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -19.027 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: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -118.751790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.751790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.751790 (E_RNA) where: Base-Base interactions energy: -59.553 where: short stacking energy: -58.644 Base-Backbone interact. energy: -0.004 local terms energy: -59.194370 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -9.851 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -15.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -113.111041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.111041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.111041 (E_RNA) where: Base-Base interactions energy: -51.085 where: short stacking energy: -51.085 Base-Backbone interact. energy: -0.064 local terms energy: -61.962192 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -9.794 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: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -112.785021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.785021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.785021 (E_RNA) where: Base-Base interactions energy: -45.556 where: short stacking energy: -45.556 Base-Backbone interact. energy: -0.002 local terms energy: -67.226288 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -11.650 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: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -93.215797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.215797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.215797 (E_RNA) where: Base-Base interactions energy: -37.318 where: short stacking energy: -36.443 Base-Backbone interact. energy: -0.476 local terms energy: -55.421816 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -95.035234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.035234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.035234 (E_RNA) where: Base-Base interactions energy: -38.855 where: short stacking energy: -37.918 Base-Backbone interact. energy: -0.459 local terms energy: -55.720956 where: bonds (distance) C4'-P energy: -8.355 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -86.974784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.974784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.974784 (E_RNA) where: Base-Base interactions energy: -38.057 where: short stacking energy: -38.057 Base-Backbone interact. energy: -0.038 local terms energy: -48.880622 where: bonds (distance) C4'-P energy: -9.986 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -78.042481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.042481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.042481 (E_RNA) where: Base-Base interactions energy: -24.060 where: short stacking energy: -22.666 Base-Backbone interact. energy: -0.014 local terms energy: -53.967787 where: bonds (distance) C4'-P energy: -10.032 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -63.285808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.285808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.285808 (E_RNA) where: Base-Base interactions energy: -18.973 where: short stacking energy: -18.973 Base-Backbone interact. energy: -0.025 local terms energy: -44.287943 where: bonds (distance) C4'-P energy: -8.631 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -68.285276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.285276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.285276 (E_RNA) where: Base-Base interactions energy: -23.677 where: short stacking energy: -23.677 Base-Backbone interact. energy: 0.467 local terms energy: -45.075349 where: bonds (distance) C4'-P energy: -6.873 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -132.345818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.345818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.345818 (E_RNA) where: Base-Base interactions energy: -62.827 where: short stacking energy: -62.827 Base-Backbone interact. energy: -0.002 local terms energy: -69.517557 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -113.806657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.806657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.806657 (E_RNA) where: Base-Base interactions energy: -52.870 where: short stacking energy: -52.870 Base-Backbone interact. energy: -0.064 local terms energy: -60.872353 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -9.379 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: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -118.172040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.172040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.172040 (E_RNA) where: Base-Base interactions energy: -57.805 where: short stacking energy: -57.805 Base-Backbone interact. energy: -0.002 local terms energy: -60.365414 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -103.878143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.878143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878143 (E_RNA) where: Base-Base interactions energy: -45.138 where: short stacking energy: -45.138 Base-Backbone interact. energy: -0.030 local terms energy: -58.710226 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -10.971 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: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -93.926671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.926671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.926671 (E_RNA) where: Base-Base interactions energy: -37.236 where: short stacking energy: -33.831 Base-Backbone interact. energy: -0.045 local terms energy: -56.645201 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -88.053656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.053656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.053656 (E_RNA) where: Base-Base interactions energy: -31.082 where: short stacking energy: -31.082 Base-Backbone interact. energy: -0.080 local terms energy: -56.891120 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -85.872925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.872925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.872925 (E_RNA) where: Base-Base interactions energy: -35.769 where: short stacking energy: -35.769 Base-Backbone interact. energy: -0.249 local terms energy: -49.854598 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -9.713 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -79.461228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.461228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.461228 (E_RNA) where: Base-Base interactions energy: -33.592 where: short stacking energy: -32.946 Base-Backbone interact. energy: 2.551 local terms energy: -48.419962 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -4.571 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -82.119092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.119092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.119092 (E_RNA) where: Base-Base interactions energy: -31.850 where: short stacking energy: -27.788 Base-Backbone interact. energy: -0.285 local terms energy: -49.984180 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -3.682 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -69.172629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.172629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.172629 (E_RNA) where: Base-Base interactions energy: -25.005 where: short stacking energy: -23.924 Base-Backbone interact. energy: -0.270 local terms energy: -43.896915 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: 2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -132.732281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.732281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.732281 (E_RNA) where: Base-Base interactions energy: -62.062 where: short stacking energy: -62.062 Base-Backbone interact. energy: -0.000 local terms energy: -70.670025 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -116.688799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.688799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.688799 (E_RNA) where: Base-Base interactions energy: -54.060 where: short stacking energy: -52.512 Base-Backbone interact. energy: -0.108 local terms energy: -62.521124 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -13.568 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: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -113.837211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.837211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.837211 (E_RNA) where: Base-Base interactions energy: -56.059 where: short stacking energy: -56.059 Base-Backbone interact. energy: -0.003 local terms energy: -57.775082 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -3.683 tors. eta vs tors. theta energy: -17.401 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: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -107.900681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.900681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.900681 (E_RNA) where: Base-Base interactions energy: -46.151 where: short stacking energy: -45.917 Base-Backbone interact. energy: -0.001 local terms energy: -61.748617 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -97.919532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.919532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.919532 (E_RNA) where: Base-Base interactions energy: -45.308 where: short stacking energy: -45.308 Base-Backbone interact. energy: -0.209 local terms energy: -52.402144 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -81.993738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.993738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.993738 (E_RNA) where: Base-Base interactions energy: -36.925 where: short stacking energy: -31.623 Base-Backbone interact. energy: 0.457 local terms energy: -45.525975 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -8.376 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -90.021205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.021205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.021205 (E_RNA) where: Base-Base interactions energy: -33.641 where: short stacking energy: -33.641 Base-Backbone interact. energy: -0.112 local terms energy: -56.268503 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -83.937244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.937244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.937244 (E_RNA) where: Base-Base interactions energy: -34.159 where: short stacking energy: -34.159 Base-Backbone interact. energy: 0.216 local terms energy: -49.993747 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -9.849 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -79.342884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.342884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.342884 (E_RNA) where: Base-Base interactions energy: -38.060 where: short stacking energy: -38.330 Base-Backbone interact. energy: -0.205 local terms energy: -41.077377 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -11.461 flat angles C4'-P-C4' energy: -4.682 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -75.093068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.093068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.093068 (E_RNA) where: Base-Base interactions energy: -27.978 where: short stacking energy: -27.639 Base-Backbone interact. energy: -0.321 local terms energy: -46.793999 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -9.683 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -128.269747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.269747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.269747 (E_RNA) where: Base-Base interactions energy: -59.758 where: short stacking energy: -55.288 Base-Backbone interact. energy: -0.030 local terms energy: -68.481647 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -15.288 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: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -124.059447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.059447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.059447 (E_RNA) where: Base-Base interactions energy: -60.732 where: short stacking energy: -60.732 Base-Backbone interact. energy: -0.005 local terms energy: -63.321946 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -16.814 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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -107.022243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.022243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.022243 (E_RNA) where: Base-Base interactions energy: -51.375 where: short stacking energy: -49.136 Base-Backbone interact. energy: -0.099 local terms energy: -55.548186 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -106.542853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.542853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.542853 (E_RNA) where: Base-Base interactions energy: -45.744 where: short stacking energy: -45.744 Base-Backbone interact. energy: -0.032 local terms energy: -60.766923 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -11.564 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -100.229281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.229281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.229281 (E_RNA) where: Base-Base interactions energy: -46.331 where: short stacking energy: -46.331 Base-Backbone interact. energy: -0.002 local terms energy: -53.896101 where: bonds (distance) C4'-P energy: -7.105 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -82.449070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.449070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.449070 (E_RNA) where: Base-Base interactions energy: -29.227 where: short stacking energy: -29.227 Base-Backbone interact. energy: -0.081 local terms energy: -53.141526 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -81.132236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.132236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.132236 (E_RNA) where: Base-Base interactions energy: -30.393 where: short stacking energy: -30.393 Base-Backbone interact. energy: -0.393 local terms energy: -50.345988 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -4.036 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -77.155920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.155920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.155920 (E_RNA) where: Base-Base interactions energy: -30.679 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.100 local terms energy: -46.376730 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -2.563 tors. eta vs tors. theta energy: -8.875 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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -85.441068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.441068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.441068 (E_RNA) where: Base-Base interactions energy: -36.556 where: short stacking energy: -36.556 Base-Backbone interact. energy: -0.127 local terms energy: -48.757809 where: bonds (distance) C4'-P energy: -8.761 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -72.819854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.819854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.819854 (E_RNA) where: Base-Base interactions energy: -23.655 where: short stacking energy: -19.771 Base-Backbone interact. energy: -0.193 local terms energy: -48.971926 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -9.763 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: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -118.508815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.508815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.508815 (E_RNA) where: Base-Base interactions energy: -51.076 where: short stacking energy: -51.076 Base-Backbone interact. energy: -0.000 local terms energy: -67.433063 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -13.333 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -101.971753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.971753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.971753 (E_RNA) where: Base-Base interactions energy: -43.286 where: short stacking energy: -40.161 Base-Backbone interact. energy: -0.001 local terms energy: -58.684834 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -116.920960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.920960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.920960 (E_RNA) where: Base-Base interactions energy: -57.638 where: short stacking energy: -57.638 Base-Backbone interact. energy: 0.387 local terms energy: -59.669541 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -8.740 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -95.213575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.213575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.213575 (E_RNA) where: Base-Base interactions energy: -44.519 where: short stacking energy: -44.519 Base-Backbone interact. energy: -0.074 local terms energy: -50.620629 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -9.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -107.491493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.491493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.491493 (E_RNA) where: Base-Base interactions energy: -56.869 where: short stacking energy: -48.030 Base-Backbone interact. energy: 0.810 local terms energy: -51.433213 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -89.594740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.594740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.594740 (E_RNA) where: Base-Base interactions energy: -36.298 where: short stacking energy: -34.492 Base-Backbone interact. energy: -0.653 local terms energy: -52.643685 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -8.218 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -79.424493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.424493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.424493 (E_RNA) where: Base-Base interactions energy: -21.161 where: short stacking energy: -21.161 Base-Backbone interact. energy: -0.059 local terms energy: -58.204437 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -76.317417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.317417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.317417 (E_RNA) where: Base-Base interactions energy: -31.557 where: short stacking energy: -32.057 Base-Backbone interact. energy: -0.599 local terms energy: -44.161431 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -2.407 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -77.340945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.340945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.340945 (E_RNA) where: Base-Base interactions energy: -28.585 where: short stacking energy: -27.550 Base-Backbone interact. energy: -0.796 local terms energy: -47.960729 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -85.264385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.264385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.264385 (E_RNA) where: Base-Base interactions energy: -32.513 where: short stacking energy: -30.337 Base-Backbone interact. energy: -0.050 local terms energy: -52.701049 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -7.294 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: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -133.643148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.643148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.643148 (E_RNA) where: Base-Base interactions energy: -62.986 where: short stacking energy: -62.986 Base-Backbone interact. energy: -0.000 local terms energy: -70.657241 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -115.562497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.562497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.562497 (E_RNA) where: Base-Base interactions energy: -54.156 where: short stacking energy: -54.156 Base-Backbone interact. energy: 0.683 local terms energy: -62.089418 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -3.682 tors. eta vs tors. theta energy: -14.587 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: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -99.199661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.199661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.199661 (E_RNA) where: Base-Base interactions energy: -43.822 where: short stacking energy: -40.934 Base-Backbone interact. energy: -0.041 local terms energy: -55.336741 where: bonds (distance) C4'-P energy: -9.866 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -111.291050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.291050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.291050 (E_RNA) where: Base-Base interactions energy: -54.449 where: short stacking energy: -52.309 Base-Backbone interact. energy: -0.010 local terms energy: -56.832050 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -10.000 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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -120.143093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.143093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.143093 (E_RNA) where: Base-Base interactions energy: -53.287 where: short stacking energy: -51.663 Base-Backbone interact. energy: -0.002 local terms energy: -66.853686 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -11.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -85.338761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.338761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.338761 (E_RNA) where: Base-Base interactions energy: -38.015 where: short stacking energy: -29.056 Base-Backbone interact. energy: -0.361 local terms energy: -46.962685 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -92.963574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.963574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.963574 (E_RNA) where: Base-Base interactions energy: -41.539 where: short stacking energy: -35.623 Base-Backbone interact. energy: 0.283 local terms energy: -51.708250 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -80.960272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.960272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.960272 (E_RNA) where: Base-Base interactions energy: -27.388 where: short stacking energy: -27.388 Base-Backbone interact. energy: -0.079 local terms energy: -53.492703 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -8.058 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -75.103743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.103743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.103743 (E_RNA) where: Base-Base interactions energy: -30.752 where: short stacking energy: -30.266 Base-Backbone interact. energy: -0.062 local terms energy: -44.289977 where: bonds (distance) C4'-P energy: -8.760 bonds (distance) P-C4' energy: -9.866 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -73.869496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.869496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.869496 (E_RNA) where: Base-Base interactions energy: -30.699 where: short stacking energy: -29.836 Base-Backbone interact. energy: -0.407 local terms energy: -42.763346 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -141.538861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.538861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.538861 (E_RNA) where: Base-Base interactions energy: -69.413 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.000 local terms energy: -72.125949 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -20.567 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: 453 Temperature: 0.950000 Total energy: -128.342151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.342151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.342151 (E_RNA) where: Base-Base interactions energy: -60.714 where: short stacking energy: -60.714 Base-Backbone interact. energy: -0.238 local terms energy: -67.389626 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -16.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -107.369224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.369224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.369224 (E_RNA) where: Base-Base interactions energy: -48.569 where: short stacking energy: -44.978 Base-Backbone interact. energy: -0.204 local terms energy: -58.596408 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -94.558184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.558184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.558184 (E_RNA) where: Base-Base interactions energy: -40.323 where: short stacking energy: -40.323 Base-Backbone interact. energy: -0.034 local terms energy: -54.200698 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -101.224315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.224315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.224315 (E_RNA) where: Base-Base interactions energy: -43.351 where: short stacking energy: -41.902 Base-Backbone interact. energy: -0.093 local terms energy: -57.781031 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -12.113 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: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -112.762569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.762569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762569 (E_RNA) where: Base-Base interactions energy: -49.826 where: short stacking energy: -49.751 Base-Backbone interact. energy: -0.097 local terms energy: -62.839786 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -9.079 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -14.795 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: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -93.042607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.042607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.042607 (E_RNA) where: Base-Base interactions energy: -40.901 where: short stacking energy: -39.010 Base-Backbone interact. energy: -0.021 local terms energy: -52.120569 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -78.282846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.282846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.282846 (E_RNA) where: Base-Base interactions energy: -34.524 where: short stacking energy: -34.524 Base-Backbone interact. energy: -0.206 local terms energy: -43.552394 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -0.633 tors. eta vs tors. theta energy: -4.109 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: 453 Temperature: 1.300000 Total energy: -74.326014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.326014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.326014 (E_RNA) where: Base-Base interactions energy: -34.850 where: short stacking energy: -30.956 Base-Backbone interact. energy: -0.243 local terms energy: -39.232274 where: bonds (distance) C4'-P energy: -7.531 bonds (distance) P-C4' energy: -11.938 flat angles C4'-P-C4' energy: -6.794 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -67.647917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.647917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.647917 (E_RNA) where: Base-Base interactions energy: -24.777 where: short stacking energy: -22.432 Base-Backbone interact. energy: -0.550 local terms energy: -42.320738 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -8.846 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: 0.943 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: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -119.570171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.570171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.570171 (E_RNA) where: Base-Base interactions energy: -65.541 where: short stacking energy: -65.541 Base-Backbone interact. energy: -0.107 local terms energy: -53.921683 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -9.829 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -11.577 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: 454 Temperature: 0.950000 Total energy: -126.897574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.897574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.897574 (E_RNA) where: Base-Base interactions energy: -57.792 where: short stacking energy: -57.792 Base-Backbone interact. energy: -0.062 local terms energy: -69.043050 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -16.945 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: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -119.802789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.802789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.802789 (E_RNA) where: Base-Base interactions energy: -51.789 where: short stacking energy: -50.589 Base-Backbone interact. energy: -0.009 local terms energy: -68.005460 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -13.688 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: 454 Temperature: 1.050000 Total energy: -99.234549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.234549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.234549 (E_RNA) where: Base-Base interactions energy: -40.053 where: short stacking energy: -40.053 Base-Backbone interact. energy: -0.045 local terms energy: -59.136164 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -103.679748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.679748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.679748 (E_RNA) where: Base-Base interactions energy: -46.843 where: short stacking energy: -47.243 Base-Backbone interact. energy: -0.097 local terms energy: -56.739146 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -12.174 flat angles C4'-P-C4' energy: -9.440 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -11.825 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: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -88.681181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.681181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.681181 (E_RNA) where: Base-Base interactions energy: -34.562 where: short stacking energy: -29.929 Base-Backbone interact. energy: -0.034 local terms energy: -54.085507 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -76.227199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.227199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.227199 (E_RNA) where: Base-Base interactions energy: -31.151 where: short stacking energy: -29.491 Base-Backbone interact. energy: -0.291 local terms energy: -44.785721 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -77.037648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.037648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.037648 (E_RNA) where: Base-Base interactions energy: -33.705 where: short stacking energy: -29.611 Base-Backbone interact. energy: -0.403 local terms energy: -42.930211 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -74.029726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.029726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.029726 (E_RNA) where: Base-Base interactions energy: -21.004 where: short stacking energy: -18.112 Base-Backbone interact. energy: -0.242 local terms energy: -52.784147 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -0.448 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: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -64.809397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.809397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.809397 (E_RNA) where: Base-Base interactions energy: -24.269 where: short stacking energy: -19.691 Base-Backbone interact. energy: 0.168 local terms energy: -40.708624 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: 1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -108.809968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.809968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.809968 (E_RNA) where: Base-Base interactions energy: -54.080 where: short stacking energy: -52.007 Base-Backbone interact. energy: -0.067 local terms energy: -54.662855 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -129.812993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.812993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.812993 (E_RNA) where: Base-Base interactions energy: -62.902 where: short stacking energy: -62.902 Base-Backbone interact. energy: -0.051 local terms energy: -66.859818 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -8.959 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: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -105.750663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.750663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.750663 (E_RNA) where: Base-Base interactions energy: -47.124 where: short stacking energy: -45.444 Base-Backbone interact. energy: -0.090 local terms energy: -58.536987 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -8.232 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: 455 Temperature: 1.050000 Total energy: -98.169003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.169003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.169003 (E_RNA) where: Base-Base interactions energy: -44.924 where: short stacking energy: -34.913 Base-Backbone interact. energy: -0.273 local terms energy: -52.971943 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -89.924783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.924783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.924783 (E_RNA) where: Base-Base interactions energy: -37.504 where: short stacking energy: -37.504 Base-Backbone interact. energy: 0.020 local terms energy: -52.440329 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -12.225 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: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -89.896720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.896720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.896720 (E_RNA) where: Base-Base interactions energy: -39.053 where: short stacking energy: -38.255 Base-Backbone interact. energy: -0.452 local terms energy: -50.391962 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -86.262593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.262593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.262593 (E_RNA) where: Base-Base interactions energy: -36.162 where: short stacking energy: -36.145 Base-Backbone interact. energy: -0.091 local terms energy: -50.009773 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -3.454 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -85.042394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.042394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.042394 (E_RNA) where: Base-Base interactions energy: -37.365 where: short stacking energy: -36.345 Base-Backbone interact. energy: -0.057 local terms energy: -47.620413 where: bonds (distance) C4'-P energy: -7.643 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -9.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -74.616870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.616870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.616870 (E_RNA) where: Base-Base interactions energy: -34.917 where: short stacking energy: -32.855 Base-Backbone interact. energy: 0.606 local terms energy: -40.305282 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -10.454 flat angles P-C4'-P energy: -6.053 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: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -73.796888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.796888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.796888 (E_RNA) where: Base-Base interactions energy: -29.868 where: short stacking energy: -29.868 Base-Backbone interact. energy: -0.077 local terms energy: -43.852083 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -9.719 flat angles C4'-P-C4' energy: -10.391 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -117.282160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.282160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.282160 (E_RNA) where: Base-Base interactions energy: -53.640 where: short stacking energy: -53.122 Base-Backbone interact. energy: -0.116 local terms energy: -63.526122 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -11.764 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: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -137.749138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.749138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.749138 (E_RNA) where: Base-Base interactions energy: -66.989 where: short stacking energy: -66.989 Base-Backbone interact. energy: -0.053 local terms energy: -70.706692 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -110.530768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.530768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.530768 (E_RNA) where: Base-Base interactions energy: -49.094 where: short stacking energy: -49.094 Base-Backbone interact. energy: -0.071 local terms energy: -61.366473 where: bonds (distance) C4'-P energy: -8.731 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -107.221461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.221461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.221461 (E_RNA) where: Base-Base interactions energy: -43.681 where: short stacking energy: -43.446 Base-Backbone interact. energy: -0.007 local terms energy: -63.533851 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -10.244 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -107.879996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.879996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.879996 (E_RNA) where: Base-Base interactions energy: -50.135 where: short stacking energy: -50.135 Base-Backbone interact. energy: -0.070 local terms energy: -57.674365 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -10.340 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -14.145 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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -93.296180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.296180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.296180 (E_RNA) where: Base-Base interactions energy: -40.452 where: short stacking energy: -40.452 Base-Backbone interact. energy: -0.031 local terms energy: -52.813224 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -2.827 tors. eta vs tors. theta energy: -9.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -82.768187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.768187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.768187 (E_RNA) where: Base-Base interactions energy: -38.161 where: short stacking energy: -34.641 Base-Backbone interact. energy: -0.038 local terms energy: -44.569045 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -8.642 flat angles C4'-P-C4' energy: -9.238 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -78.579925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.579925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.579925 (E_RNA) where: Base-Base interactions energy: -35.269 where: short stacking energy: -35.269 Base-Backbone interact. energy: -0.009 local terms energy: -43.302214 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -74.455834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.455834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.455834 (E_RNA) where: Base-Base interactions energy: -22.816 where: short stacking energy: -21.100 Base-Backbone interact. energy: 0.161 local terms energy: -51.801159 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -77.387995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.387995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.387995 (E_RNA) where: Base-Base interactions energy: -28.233 where: short stacking energy: -28.233 Base-Backbone interact. energy: -0.059 local terms energy: -49.096586 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -118.303450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.303450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.303450 (E_RNA) where: Base-Base interactions energy: -53.649 where: short stacking energy: -44.304 Base-Backbone interact. energy: -1.445 local terms energy: -63.209611 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -132.643452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.643452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.643452 (E_RNA) where: Base-Base interactions energy: -63.264 where: short stacking energy: -63.264 Base-Backbone interact. energy: -0.023 local terms energy: -69.356489 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -18.017 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: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -112.488138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.488138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.488138 (E_RNA) where: Base-Base interactions energy: -53.020 where: short stacking energy: -51.715 Base-Backbone interact. energy: -0.105 local terms energy: -59.362761 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -97.232189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.232189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.232189 (E_RNA) where: Base-Base interactions energy: -42.100 where: short stacking energy: -42.100 Base-Backbone interact. energy: -0.121 local terms energy: -55.010905 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -88.388081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.388081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.388081 (E_RNA) where: Base-Base interactions energy: -34.330 where: short stacking energy: -34.330 Base-Backbone interact. energy: -0.077 local terms energy: -53.980457 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -9.615 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -77.057736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.057736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.057736 (E_RNA) where: Base-Base interactions energy: -32.531 where: short stacking energy: -32.495 Base-Backbone interact. energy: -0.292 local terms energy: -44.233883 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -79.373906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.373906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.373906 (E_RNA) where: Base-Base interactions energy: -33.151 where: short stacking energy: -33.151 Base-Backbone interact. energy: -0.150 local terms energy: -46.073592 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -78.001488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.001488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.001488 (E_RNA) where: Base-Base interactions energy: -33.213 where: short stacking energy: -30.194 Base-Backbone interact. energy: 0.074 local terms energy: -44.862459 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -5.608 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -4.563 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: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -75.754449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.754449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.754449 (E_RNA) where: Base-Base interactions energy: -23.067 where: short stacking energy: -23.067 Base-Backbone interact. energy: -0.485 local terms energy: -52.202989 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -69.178030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.178030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.178030 (E_RNA) where: Base-Base interactions energy: -24.711 where: short stacking energy: -19.498 Base-Backbone interact. energy: -0.168 local terms energy: -44.298756 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -9.417 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: 0.426 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: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -120.736116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.736116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.736116 (E_RNA) where: Base-Base interactions energy: -57.663 where: short stacking energy: -52.368 Base-Backbone interact. energy: -0.432 local terms energy: -62.641560 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -14.251 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: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -109.804606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.804606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.804606 (E_RNA) where: Base-Base interactions energy: -49.368 where: short stacking energy: -48.060 Base-Backbone interact. energy: -0.064 local terms energy: -60.372728 where: bonds (distance) C4'-P energy: -10.193 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -9.041 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -115.499938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.499938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.499938 (E_RNA) where: Base-Base interactions energy: -54.762 where: short stacking energy: -52.083 Base-Backbone interact. energy: -0.016 local terms energy: -60.721800 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -10.537 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: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -107.765703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.765703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.765703 (E_RNA) where: Base-Base interactions energy: -51.153 where: short stacking energy: -51.153 Base-Backbone interact. energy: -0.041 local terms energy: -56.571984 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -9.853 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -10.994 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: 458 Temperature: 1.100000 Total energy: -92.799024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.799024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.799024 (E_RNA) where: Base-Base interactions energy: -42.332 where: short stacking energy: -38.870 Base-Backbone interact. energy: -0.169 local terms energy: -50.297885 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -94.556502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.556502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.556502 (E_RNA) where: Base-Base interactions energy: -40.826 where: short stacking energy: -40.826 Base-Backbone interact. energy: -0.064 local terms energy: -53.666740 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -9.456 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -6.234 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: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -89.715058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.715058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.715058 (E_RNA) where: Base-Base interactions energy: -38.539 where: short stacking energy: -38.017 Base-Backbone interact. energy: -0.029 local terms energy: -51.147326 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -9.958 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -91.024556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.024556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.024556 (E_RNA) where: Base-Base interactions energy: -36.647 where: short stacking energy: -36.647 Base-Backbone interact. energy: -0.130 local terms energy: -54.247850 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -9.080 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -10.387 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: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -85.366395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.366395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.366395 (E_RNA) where: Base-Base interactions energy: -34.073 where: short stacking energy: -29.079 Base-Backbone interact. energy: -0.196 local terms energy: -51.097130 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -4.804 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: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -76.956108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.956108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.956108 (E_RNA) where: Base-Base interactions energy: -26.674 where: short stacking energy: -26.674 Base-Backbone interact. energy: -0.058 local terms energy: -50.223961 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -132.160174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.160174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.160174 (E_RNA) where: Base-Base interactions energy: -65.312 where: short stacking energy: -65.312 Base-Backbone interact. energy: -0.062 local terms energy: -66.786596 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -116.016696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.016696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.016696 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -51.237 Base-Backbone interact. energy: -0.711 local terms energy: -64.068753 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -10.601 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: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -113.194890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.194890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.194890 (E_RNA) where: Base-Base interactions energy: -53.636 where: short stacking energy: -51.795 Base-Backbone interact. energy: -0.602 local terms energy: -58.957699 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -12.823 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -105.155949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.155949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.155949 (E_RNA) where: Base-Base interactions energy: -50.211 where: short stacking energy: -45.167 Base-Backbone interact. energy: -0.012 local terms energy: -54.933137 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -119.282828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.282828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.282828 (E_RNA) where: Base-Base interactions energy: -52.598 where: short stacking energy: -52.598 Base-Backbone interact. energy: -0.012 local terms energy: -66.672205 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -85.554692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.554692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.554692 (E_RNA) where: Base-Base interactions energy: -31.278 where: short stacking energy: -31.278 Base-Backbone interact. energy: 1.273 local terms energy: -55.549390 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -84.358449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.358449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.358449 (E_RNA) where: Base-Base interactions energy: -29.694 where: short stacking energy: -29.694 Base-Backbone interact. energy: -0.101 local terms energy: -54.563295 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -80.536571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.536571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.536571 (E_RNA) where: Base-Base interactions energy: -36.282 where: short stacking energy: -36.282 Base-Backbone interact. energy: -0.523 local terms energy: -43.731203 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -10.191 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -69.140273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.140273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.140273 (E_RNA) where: Base-Base interactions energy: -19.938 where: short stacking energy: -18.970 Base-Backbone interact. energy: -0.464 local terms energy: -48.738796 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -11.227 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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -72.522406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.522406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.522406 (E_RNA) where: Base-Base interactions energy: -33.793 where: short stacking energy: -30.132 Base-Backbone interact. energy: 0.573 local terms energy: -39.301911 where: bonds (distance) C4'-P energy: -7.527 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -7.915 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -119.906787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.906787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.906787 (E_RNA) where: Base-Base interactions energy: -56.811 where: short stacking energy: -56.093 Base-Backbone interact. energy: -0.103 local terms energy: -62.991828 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -8.984 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -14.244 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -119.568393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.568393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.568393 (E_RNA) where: Base-Base interactions energy: -55.400 where: short stacking energy: -54.137 Base-Backbone interact. energy: -0.001 local terms energy: -64.167644 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -15.528 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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -120.056983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.056983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.056983 (E_RNA) where: Base-Base interactions energy: -57.959 where: short stacking energy: -52.312 Base-Backbone interact. energy: -0.049 local terms energy: -62.048789 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -107.862862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.862862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.862862 (E_RNA) where: Base-Base interactions energy: -50.322 where: short stacking energy: -50.322 Base-Backbone interact. energy: -0.006 local terms energy: -57.534667 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -9.880 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: 460 Temperature: 1.100000 Total energy: -91.930787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.930787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.930787 (E_RNA) where: Base-Base interactions energy: -37.634 where: short stacking energy: -29.630 Base-Backbone interact. energy: -0.351 local terms energy: -53.946165 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -91.078307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.078307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.078307 (E_RNA) where: Base-Base interactions energy: -37.114 where: short stacking energy: -37.114 Base-Backbone interact. energy: -0.081 local terms energy: -53.883192 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -6.285 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: 460 Temperature: 1.200000 Total energy: -90.323301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323301 (E_RNA) where: Base-Base interactions energy: -37.255 where: short stacking energy: -34.753 Base-Backbone interact. energy: -0.387 local terms energy: -52.681887 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -11.872 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: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -73.355823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.355823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.355823 (E_RNA) where: Base-Base interactions energy: -25.847 where: short stacking energy: -25.508 Base-Backbone interact. energy: -0.498 local terms energy: -47.011537 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: 0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -71.310133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.310133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.310133 (E_RNA) where: Base-Base interactions energy: -27.316 where: short stacking energy: -27.316 Base-Backbone interact. energy: -0.132 local terms energy: -43.861528 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -10.255 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -76.442298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.442298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.442298 (E_RNA) where: Base-Base interactions energy: -34.073 where: short stacking energy: -33.727 Base-Backbone interact. energy: -0.056 local terms energy: -42.313372 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -10.407 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -129.536477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.536477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.536477 (E_RNA) where: Base-Base interactions energy: -59.366 where: short stacking energy: -56.826 Base-Backbone interact. energy: -0.046 local terms energy: -70.124690 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -17.515 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: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -126.056673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.056673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.056673 (E_RNA) where: Base-Base interactions energy: -60.445 where: short stacking energy: -58.566 Base-Backbone interact. energy: -0.053 local terms energy: -65.558623 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -15.103 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: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -107.622091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.622091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.622091 (E_RNA) where: Base-Base interactions energy: -44.035 where: short stacking energy: -44.035 Base-Backbone interact. energy: -0.118 local terms energy: -63.468897 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -102.490291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.490291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.490291 (E_RNA) where: Base-Base interactions energy: -42.362 where: short stacking energy: -42.362 Base-Backbone interact. energy: -0.050 local terms energy: -60.078132 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -9.001 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: 461 Temperature: 1.100000 Total energy: -88.309731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.309731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.309731 (E_RNA) where: Base-Base interactions energy: -35.486 where: short stacking energy: -36.029 Base-Backbone interact. energy: -0.169 local terms energy: -52.654593 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -90.525425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.525425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.525425 (E_RNA) where: Base-Base interactions energy: -36.094 where: short stacking energy: -33.891 Base-Backbone interact. energy: -0.283 local terms energy: -54.148275 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -100.576301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.576301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.576301 (E_RNA) where: Base-Base interactions energy: -45.454 where: short stacking energy: -43.859 Base-Backbone interact. energy: -0.025 local terms energy: -55.097797 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -84.760884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.760884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.760884 (E_RNA) where: Base-Base interactions energy: -32.047 where: short stacking energy: -29.988 Base-Backbone interact. energy: -0.145 local terms energy: -52.568499 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -11.780 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -79.290428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.290428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.290428 (E_RNA) where: Base-Base interactions energy: -29.957 where: short stacking energy: -27.635 Base-Backbone interact. energy: -0.044 local terms energy: -49.289457 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -9.185 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -72.367656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.367656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.367656 (E_RNA) where: Base-Base interactions energy: -30.128 where: short stacking energy: -29.462 Base-Backbone interact. energy: -0.006 local terms energy: -42.233587 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -8.368 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -3.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -130.028042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.028042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.028042 (E_RNA) where: Base-Base interactions energy: -56.830 where: short stacking energy: -56.830 Base-Backbone interact. energy: -0.027 local terms energy: -73.171105 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -116.066851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.066851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.066851 (E_RNA) where: Base-Base interactions energy: -55.644 where: short stacking energy: -55.337 Base-Backbone interact. energy: -0.070 local terms energy: -60.353389 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -112.786605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.786605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.786605 (E_RNA) where: Base-Base interactions energy: -45.833 where: short stacking energy: -45.833 Base-Backbone interact. energy: -0.001 local terms energy: -66.952942 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -10.590 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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -104.813140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.813140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.813140 (E_RNA) where: Base-Base interactions energy: -45.567 where: short stacking energy: -45.567 Base-Backbone interact. energy: -0.773 local terms energy: -58.472900 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -11.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -99.333233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.333233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.333233 (E_RNA) where: Base-Base interactions energy: -39.412 where: short stacking energy: -33.450 Base-Backbone interact. energy: -0.802 local terms energy: -59.119271 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -93.613021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.613021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.613021 (E_RNA) where: Base-Base interactions energy: -37.525 where: short stacking energy: -36.001 Base-Backbone interact. energy: -0.126 local terms energy: -55.961502 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -91.319825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.319825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.319825 (E_RNA) where: Base-Base interactions energy: -33.906 where: short stacking energy: -31.341 Base-Backbone interact. energy: -0.198 local terms energy: -57.216106 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -76.092943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.092943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.092943 (E_RNA) where: Base-Base interactions energy: -31.150 where: short stacking energy: -28.162 Base-Backbone interact. energy: -0.249 local terms energy: -44.693872 where: bonds (distance) C4'-P energy: -11.111 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: 2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -68.677354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.677354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.677354 (E_RNA) where: Base-Base interactions energy: -19.892 where: short stacking energy: -17.408 Base-Backbone interact. energy: -0.378 local terms energy: -48.406516 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -2.563 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -66.574334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.574334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.574334 (E_RNA) where: Base-Base interactions energy: -22.274 where: short stacking energy: -16.568 Base-Backbone interact. energy: -0.129 local terms energy: -44.170543 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: 0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -118.091692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.091692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.091692 (E_RNA) where: Base-Base interactions energy: -55.354 where: short stacking energy: -55.354 Base-Backbone interact. energy: -0.007 local terms energy: -62.730601 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -11.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -124.232470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.232470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.232470 (E_RNA) where: Base-Base interactions energy: -54.285 where: short stacking energy: -54.285 Base-Backbone interact. energy: -0.018 local terms energy: -69.930161 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -14.877 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: 463 Temperature: 1.000000 Total energy: -109.616442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.616442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.616442 (E_RNA) where: Base-Base interactions energy: -52.172 where: short stacking energy: -52.172 Base-Backbone interact. energy: -0.245 local terms energy: -57.199111 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -10.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -112.143860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.143860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.143860 (E_RNA) where: Base-Base interactions energy: -48.463 where: short stacking energy: -47.531 Base-Backbone interact. energy: -0.016 local terms energy: -63.665528 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -10.923 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: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -93.840921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.840921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.840921 (E_RNA) where: Base-Base interactions energy: -38.844 where: short stacking energy: -38.817 Base-Backbone interact. energy: -0.118 local terms energy: -54.878838 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -90.646408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.646408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.646408 (E_RNA) where: Base-Base interactions energy: -34.459 where: short stacking energy: -33.701 Base-Backbone interact. energy: -0.185 local terms energy: -56.002892 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -6.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -82.701951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.701951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.701951 (E_RNA) where: Base-Base interactions energy: -31.480 where: short stacking energy: -30.720 Base-Backbone interact. energy: -0.011 local terms energy: -51.210931 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -9.905 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: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -92.135787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.135787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.135787 (E_RNA) where: Base-Base interactions energy: -38.591 where: short stacking energy: -37.535 Base-Backbone interact. energy: -0.498 local terms energy: -53.046259 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -7.248 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: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -81.202189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.202189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.202189 (E_RNA) where: Base-Base interactions energy: -25.000 where: short stacking energy: -25.000 Base-Backbone interact. energy: -0.017 local terms energy: -56.184568 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -75.809598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.809598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.809598 (E_RNA) where: Base-Base interactions energy: -37.230 where: short stacking energy: -33.434 Base-Backbone interact. energy: 1.510 local terms energy: -40.089607 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -7.325 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -2.557 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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -121.999307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.999307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.999307 (E_RNA) where: Base-Base interactions energy: -56.117 where: short stacking energy: -56.117 Base-Backbone interact. energy: -0.100 local terms energy: -65.782828 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -120.881221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.881221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.881221 (E_RNA) where: Base-Base interactions energy: -56.590 where: short stacking energy: -50.845 Base-Backbone interact. energy: 0.281 local terms energy: -64.572189 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -13.717 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -109.112131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.112131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.112131 (E_RNA) where: Base-Base interactions energy: -52.077 where: short stacking energy: -47.533 Base-Backbone interact. energy: 0.609 local terms energy: -57.644317 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -5.427 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: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -112.822500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.822500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.822500 (E_RNA) where: Base-Base interactions energy: -51.423 where: short stacking energy: -51.236 Base-Backbone interact. energy: -0.437 local terms energy: -60.962760 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -10.525 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -13.868 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -95.618560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.618560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.618560 (E_RNA) where: Base-Base interactions energy: -39.922 where: short stacking energy: -38.827 Base-Backbone interact. energy: -0.119 local terms energy: -55.577227 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -98.698312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.698312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.698312 (E_RNA) where: Base-Base interactions energy: -49.070 where: short stacking energy: -43.257 Base-Backbone interact. energy: -0.179 local terms energy: -49.448703 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -93.139092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.139092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.139092 (E_RNA) where: Base-Base interactions energy: -46.064 where: short stacking energy: -46.064 Base-Backbone interact. energy: -1.245 local terms energy: -45.830287 where: bonds (distance) C4'-P energy: -9.597 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -5.635 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -79.182270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.182270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.182270 (E_RNA) where: Base-Base interactions energy: -27.417 where: short stacking energy: -26.453 Base-Backbone interact. energy: 0.429 local terms energy: -52.194210 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -71.933389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.933389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.933389 (E_RNA) where: Base-Base interactions energy: -27.035 where: short stacking energy: -25.565 Base-Backbone interact. energy: 2.654 local terms energy: -47.552255 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -0.796 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: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -77.656825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.656825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.656825 (E_RNA) where: Base-Base interactions energy: -33.466 where: short stacking energy: -33.012 Base-Backbone interact. energy: -0.018 local terms energy: -44.172951 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.919 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -147.049356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.049356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.049356 (E_RNA) where: Base-Base interactions energy: -71.458 where: short stacking energy: -71.458 Base-Backbone interact. energy: -0.000 local terms energy: -75.591741 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -21.217 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: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -121.244448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.244448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.244448 (E_RNA) where: Base-Base interactions energy: -55.393 where: short stacking energy: -54.483 Base-Backbone interact. energy: -0.000 local terms energy: -65.851472 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -118.365891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.365891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.365891 (E_RNA) where: Base-Base interactions energy: -53.957 where: short stacking energy: -53.620 Base-Backbone interact. energy: -0.295 local terms energy: -64.113777 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -88.590437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.590437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.590437 (E_RNA) where: Base-Base interactions energy: -34.217 where: short stacking energy: -29.818 Base-Backbone interact. energy: -0.148 local terms energy: -54.224948 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -103.516576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.516576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.516576 (E_RNA) where: Base-Base interactions energy: -46.195 where: short stacking energy: -46.195 Base-Backbone interact. energy: -0.003 local terms energy: -57.318492 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -15.311 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: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -85.854907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.854907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.854907 (E_RNA) where: Base-Base interactions energy: -40.808 where: short stacking energy: -38.419 Base-Backbone interact. energy: -0.104 local terms energy: -44.942301 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -4.838 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -85.510202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.510202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.510202 (E_RNA) where: Base-Base interactions energy: -30.858 where: short stacking energy: -28.109 Base-Backbone interact. energy: -0.056 local terms energy: -54.596911 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -79.587629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.587629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.587629 (E_RNA) where: Base-Base interactions energy: -31.215 where: short stacking energy: -25.774 Base-Backbone interact. energy: -0.678 local terms energy: -47.694402 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -79.902510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.902510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.902510 (E_RNA) where: Base-Base interactions energy: -32.414 where: short stacking energy: -32.153 Base-Backbone interact. energy: -0.117 local terms energy: -47.371188 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -4.779 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: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -66.047529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.047529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.047529 (E_RNA) where: Base-Base interactions energy: -17.546 where: short stacking energy: -17.546 Base-Backbone interact. energy: 1.459 local terms energy: -49.961301 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -144.850601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.850601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.850601 (E_RNA) where: Base-Base interactions energy: -72.915 where: short stacking energy: -72.606 Base-Backbone interact. energy: -0.001 local terms energy: -71.935188 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -119.964926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.964926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.964926 (E_RNA) where: Base-Base interactions energy: -55.740 where: short stacking energy: -55.740 Base-Backbone interact. energy: -0.001 local terms energy: -64.223974 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -9.108 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -111.404123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.404123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.404123 (E_RNA) where: Base-Base interactions energy: -51.020 where: short stacking energy: -51.020 Base-Backbone interact. energy: -0.153 local terms energy: -60.231736 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -10.685 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: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -105.105334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.105334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.105334 (E_RNA) where: Base-Base interactions energy: -46.483 where: short stacking energy: -43.980 Base-Backbone interact. energy: 0.563 local terms energy: -59.184485 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -10.767 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: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -107.978736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.978736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.978736 (E_RNA) where: Base-Base interactions energy: -43.308 where: short stacking energy: -41.031 Base-Backbone interact. energy: -0.028 local terms energy: -64.643267 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -11.385 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: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -93.009848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.009848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.009848 (E_RNA) where: Base-Base interactions energy: -38.480 where: short stacking energy: -38.480 Base-Backbone interact. energy: -0.778 local terms energy: -53.752488 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -6.442 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: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -88.707590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.707590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.707590 (E_RNA) where: Base-Base interactions energy: -38.573 where: short stacking energy: -37.286 Base-Backbone interact. energy: 0.130 local terms energy: -50.264388 where: bonds (distance) C4'-P energy: -8.694 bonds (distance) P-C4' energy: -12.046 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -72.029972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.029972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.029972 (E_RNA) where: Base-Base interactions energy: -25.367 where: short stacking energy: -23.311 Base-Backbone interact. energy: -0.041 local terms energy: -46.622526 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -76.461230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.461230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.461230 (E_RNA) where: Base-Base interactions energy: -30.554 where: short stacking energy: -28.572 Base-Backbone interact. energy: -1.119 local terms energy: -44.787944 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: 1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -78.814164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.814164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.814164 (E_RNA) where: Base-Base interactions energy: -30.443 where: short stacking energy: -30.543 Base-Backbone interact. energy: -0.029 local terms energy: -48.342606 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -128.134743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.134743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.134743 (E_RNA) where: Base-Base interactions energy: -60.691 where: short stacking energy: -60.691 Base-Backbone interact. energy: -0.001 local terms energy: -67.442540 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -115.835070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.835070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.835070 (E_RNA) where: Base-Base interactions energy: -52.550 where: short stacking energy: -52.550 Base-Backbone interact. energy: -0.079 local terms energy: -63.205285 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -12.537 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: 467 Temperature: 1.000000 Total energy: -111.209624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.209624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.209624 (E_RNA) where: Base-Base interactions energy: -44.687 where: short stacking energy: -44.489 Base-Backbone interact. energy: -0.832 local terms energy: -65.690665 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -11.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -113.893669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.893669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.893669 (E_RNA) where: Base-Base interactions energy: -49.931 where: short stacking energy: -45.706 Base-Backbone interact. energy: -0.005 local terms energy: -63.957649 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -93.221128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.221128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.221128 (E_RNA) where: Base-Base interactions energy: -39.780 where: short stacking energy: -37.083 Base-Backbone interact. energy: -0.010 local terms energy: -53.431080 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -9.323 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: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -83.371814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.371814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.371814 (E_RNA) where: Base-Base interactions energy: -32.106 where: short stacking energy: -32.106 Base-Backbone interact. energy: -0.001 local terms energy: -51.264425 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -8.162 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: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -75.876277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.876277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.876277 (E_RNA) where: Base-Base interactions energy: -29.329 where: short stacking energy: -29.329 Base-Backbone interact. energy: -0.009 local terms energy: -46.538177 where: bonds (distance) C4'-P energy: -9.489 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -3.039 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: 467 Temperature: 1.250000 Total energy: -81.557234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.557234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.557234 (E_RNA) where: Base-Base interactions energy: -35.095 where: short stacking energy: -35.095 Base-Backbone interact. energy: -0.025 local terms energy: -46.437058 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -6.836 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: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -81.053906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.053906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.053906 (E_RNA) where: Base-Base interactions energy: -29.084 where: short stacking energy: -29.084 Base-Backbone interact. energy: -0.156 local terms energy: -51.814077 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -73.641077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.641077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.641077 (E_RNA) where: Base-Base interactions energy: -27.303 where: short stacking energy: -27.303 Base-Backbone interact. energy: -0.027 local terms energy: -46.310657 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -9.782 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -143.403739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.403739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.403739 (E_RNA) where: Base-Base interactions energy: -70.040 where: short stacking energy: -70.040 Base-Backbone interact. energy: -0.000 local terms energy: -73.363265 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -17.986 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: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -113.219563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.219563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.219563 (E_RNA) where: Base-Base interactions energy: -54.744 where: short stacking energy: -54.744 Base-Backbone interact. energy: -0.108 local terms energy: -58.367573 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -9.787 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -12.358 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: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -109.212196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.212196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.212196 (E_RNA) where: Base-Base interactions energy: -56.921 where: short stacking energy: -50.207 Base-Backbone interact. energy: 3.811 local terms energy: -56.101364 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -9.368 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -11.843 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: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -108.337308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.337308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.337308 (E_RNA) where: Base-Base interactions energy: -45.872 where: short stacking energy: -45.872 Base-Backbone interact. energy: -1.130 local terms energy: -61.335583 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -12.401 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: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -89.764382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.764382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.764382 (E_RNA) where: Base-Base interactions energy: -33.439 where: short stacking energy: -32.947 Base-Backbone interact. energy: -0.005 local terms energy: -56.320596 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -5.432 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: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -95.931329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.931329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.931329 (E_RNA) where: Base-Base interactions energy: -42.145 where: short stacking energy: -42.145 Base-Backbone interact. energy: -0.217 local terms energy: -53.570030 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -77.481904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.481904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.481904 (E_RNA) where: Base-Base interactions energy: -28.295 where: short stacking energy: -28.295 Base-Backbone interact. energy: -0.237 local terms energy: -48.949905 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -84.923944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.923944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.923944 (E_RNA) where: Base-Base interactions energy: -34.441 where: short stacking energy: -30.534 Base-Backbone interact. energy: 0.356 local terms energy: -50.838484 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -73.419870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.419870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.419870 (E_RNA) where: Base-Base interactions energy: -23.212 where: short stacking energy: -23.212 Base-Backbone interact. energy: -0.091 local terms energy: -50.116628 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -71.427907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.427907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.427907 (E_RNA) where: Base-Base interactions energy: -25.103 where: short stacking energy: -25.103 Base-Backbone interact. energy: -0.608 local terms energy: -45.717211 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -10.012 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -131.196915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.196915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.196915 (E_RNA) where: Base-Base interactions energy: -66.280 where: short stacking energy: -61.468 Base-Backbone interact. energy: -0.001 local terms energy: -64.915847 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -121.572092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.572092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.572092 (E_RNA) where: Base-Base interactions energy: -58.142 where: short stacking energy: -58.142 Base-Backbone interact. energy: -0.278 local terms energy: -63.152206 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -15.615 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: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -117.959510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.959510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.959510 (E_RNA) where: Base-Base interactions energy: -55.054 where: short stacking energy: -55.054 Base-Backbone interact. energy: -0.012 local terms energy: -62.893196 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -16.528 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: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -110.108083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.108083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.108083 (E_RNA) where: Base-Base interactions energy: -45.053 where: short stacking energy: -45.040 Base-Backbone interact. energy: -2.408 local terms energy: -62.647061 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -86.548586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.548586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.548586 (E_RNA) where: Base-Base interactions energy: -29.712 where: short stacking energy: -29.712 Base-Backbone interact. energy: -0.073 local terms energy: -56.763412 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -8.452 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: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -98.225494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.225494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.225494 (E_RNA) where: Base-Base interactions energy: -38.944 where: short stacking energy: -39.844 Base-Backbone interact. energy: -0.011 local terms energy: -59.270455 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -11.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -89.632244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.632244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.632244 (E_RNA) where: Base-Base interactions energy: -31.649 where: short stacking energy: -27.432 Base-Backbone interact. energy: 0.046 local terms energy: -58.028384 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -79.115472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.115472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.115472 (E_RNA) where: Base-Base interactions energy: -32.384 where: short stacking energy: -32.384 Base-Backbone interact. energy: -0.014 local terms energy: -46.717655 where: bonds (distance) C4'-P energy: -9.944 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -72.684147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.684147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.684147 (E_RNA) where: Base-Base interactions energy: -26.153 where: short stacking energy: -24.040 Base-Backbone interact. energy: -0.101 local terms energy: -46.430728 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -9.724 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -73.623543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.623543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.623543 (E_RNA) where: Base-Base interactions energy: -26.983 where: short stacking energy: -23.853 Base-Backbone interact. energy: -0.109 local terms energy: -46.531887 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: 0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -124.978966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.978966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.978966 (E_RNA) where: Base-Base interactions energy: -59.255 where: short stacking energy: -55.387 Base-Backbone interact. energy: -0.611 local terms energy: -65.112352 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -117.810092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.810092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.810092 (E_RNA) where: Base-Base interactions energy: -58.481 where: short stacking energy: -58.481 Base-Backbone interact. energy: -0.007 local terms energy: -59.322173 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -10.375 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -10.466 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: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -109.672842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.672842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.672842 (E_RNA) where: Base-Base interactions energy: -53.478 where: short stacking energy: -46.061 Base-Backbone interact. energy: -0.245 local terms energy: -55.948933 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -9.698 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: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -105.924774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.924774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.924774 (E_RNA) where: Base-Base interactions energy: -46.096 where: short stacking energy: -45.650 Base-Backbone interact. energy: -0.241 local terms energy: -59.588559 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -10.625 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -9.814 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: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -93.723765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.723765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.723765 (E_RNA) where: Base-Base interactions energy: -43.455 where: short stacking energy: -43.455 Base-Backbone interact. energy: 0.707 local terms energy: -50.976393 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -8.097 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: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -87.678569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.678569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.678569 (E_RNA) where: Base-Base interactions energy: -39.073 where: short stacking energy: -39.173 Base-Backbone interact. energy: -0.226 local terms energy: -48.379698 where: bonds (distance) C4'-P energy: -9.372 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -97.573648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.573648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.573648 (E_RNA) where: Base-Base interactions energy: -44.816 where: short stacking energy: -39.279 Base-Backbone interact. energy: -0.148 local terms energy: -52.609410 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -72.936722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.936722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.936722 (E_RNA) where: Base-Base interactions energy: -35.552 where: short stacking energy: -29.090 Base-Backbone interact. energy: 0.537 local terms energy: -37.921262 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -10.699 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: 1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -69.947351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.947351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.947351 (E_RNA) where: Base-Base interactions energy: -29.983 where: short stacking energy: -29.983 Base-Backbone interact. energy: -0.084 local terms energy: -39.880781 where: bonds (distance) C4'-P energy: -10.309 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -10.255 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: 0.627 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: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -73.517679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.517679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.517679 (E_RNA) where: Base-Base interactions energy: -32.110 where: short stacking energy: -32.110 Base-Backbone interact. energy: -0.111 local terms energy: -41.297417 where: bonds (distance) C4'-P energy: -6.152 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -2.384 tors. eta vs tors. theta energy: -4.453 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: 471 Temperature: 0.900000 Total energy: -127.980992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.980992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.980992 (E_RNA) where: Base-Base interactions energy: -60.338 where: short stacking energy: -60.338 Base-Backbone interact. energy: -0.003 local terms energy: -67.640169 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -17.154 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: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -123.239435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.239435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.239435 (E_RNA) where: Base-Base interactions energy: -62.454 where: short stacking energy: -61.547 Base-Backbone interact. energy: -0.080 local terms energy: -60.705276 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -14.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -98.552402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.552402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.552402 (E_RNA) where: Base-Base interactions energy: -40.638 where: short stacking energy: -39.734 Base-Backbone interact. energy: -0.042 local terms energy: -57.872635 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -94.843566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.843566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.843566 (E_RNA) where: Base-Base interactions energy: -37.834 where: short stacking energy: -37.834 Base-Backbone interact. energy: -0.203 local terms energy: -56.806608 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -95.212933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.212933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.212933 (E_RNA) where: Base-Base interactions energy: -43.197 where: short stacking energy: -43.197 Base-Backbone interact. energy: 0.398 local terms energy: -52.414244 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -99.517605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.517605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.517605 (E_RNA) where: Base-Base interactions energy: -40.521 where: short stacking energy: -40.521 Base-Backbone interact. energy: -0.553 local terms energy: -58.443874 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -8.084 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: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -88.923346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.923346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.923346 (E_RNA) where: Base-Base interactions energy: -35.930 where: short stacking energy: -34.428 Base-Backbone interact. energy: -0.391 local terms energy: -52.602256 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -11.128 flat angles P-C4'-P energy: -3.693 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -90.139515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.139515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.139515 (E_RNA) where: Base-Base interactions energy: -42.324 where: short stacking energy: -42.324 Base-Backbone interact. energy: -0.098 local terms energy: -47.718146 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -8.343 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -5.387 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: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -72.716515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.716515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.716515 (E_RNA) where: Base-Base interactions energy: -19.891 where: short stacking energy: -19.891 Base-Backbone interact. energy: -0.130 local terms energy: -52.695899 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -10.541 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -6.439 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: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -76.693963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.693963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.693963 (E_RNA) where: Base-Base interactions energy: -26.502 where: short stacking energy: -27.202 Base-Backbone interact. energy: -0.655 local terms energy: -49.537196 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -7.610 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: 472 Temperature: 0.900000 Total energy: -136.480696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.480696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.480696 (E_RNA) where: Base-Base interactions energy: -65.307 where: short stacking energy: -65.181 Base-Backbone interact. energy: -0.855 local terms energy: -70.319590 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -13.251 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: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -131.176846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.176846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.176846 (E_RNA) where: Base-Base interactions energy: -66.214 where: short stacking energy: -66.214 Base-Backbone interact. energy: -0.002 local terms energy: -64.961628 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -17.874 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -114.672468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.672468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.672468 (E_RNA) where: Base-Base interactions energy: -57.181 where: short stacking energy: -55.971 Base-Backbone interact. energy: -0.006 local terms energy: -57.485090 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -11.243 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: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -102.858614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.858614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.858614 (E_RNA) where: Base-Base interactions energy: -39.764 where: short stacking energy: -32.259 Base-Backbone interact. energy: -1.530 local terms energy: -61.565009 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -103.658110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.658110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.658110 (E_RNA) where: Base-Base interactions energy: -43.835 where: short stacking energy: -43.835 Base-Backbone interact. energy: -0.043 local terms energy: -59.780832 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -11.929 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: 472 Temperature: 1.150000 Total energy: -84.577676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.577676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.577676 (E_RNA) where: Base-Base interactions energy: -34.453 where: short stacking energy: -34.453 Base-Backbone interact. energy: -0.104 local terms energy: -50.021366 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -10.028 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -90.725863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.725863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.725863 (E_RNA) where: Base-Base interactions energy: -38.179 where: short stacking energy: -38.179 Base-Backbone interact. energy: -0.056 local terms energy: -52.491307 where: bonds (distance) C4'-P energy: -4.551 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -84.164948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.164948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.164948 (E_RNA) where: Base-Base interactions energy: -36.570 where: short stacking energy: -34.383 Base-Backbone interact. energy: -0.037 local terms energy: -47.558256 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -3.626 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -78.024883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.024883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.024883 (E_RNA) where: Base-Base interactions energy: -27.410 where: short stacking energy: -26.642 Base-Backbone interact. energy: 0.316 local terms energy: -50.930428 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -71.922069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.922069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.922069 (E_RNA) where: Base-Base interactions energy: -21.779 where: short stacking energy: -20.045 Base-Backbone interact. energy: -0.026 local terms energy: -50.117493 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -10.559 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -3.460 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: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -134.059608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.059608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.059608 (E_RNA) where: Base-Base interactions energy: -61.446 where: short stacking energy: -61.446 Base-Backbone interact. energy: -0.635 local terms energy: -71.978960 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -129.543700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.543700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.543700 (E_RNA) where: Base-Base interactions energy: -63.380 where: short stacking energy: -62.527 Base-Backbone interact. energy: -0.068 local terms energy: -66.095347 where: bonds (distance) C4'-P energy: -9.588 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -9.353 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: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -107.065888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.065888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.065888 (E_RNA) where: Base-Base interactions energy: -48.959 where: short stacking energy: -46.211 Base-Backbone interact. energy: -0.289 local terms energy: -57.817780 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -94.438089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.438089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.438089 (E_RNA) where: Base-Base interactions energy: -39.716 where: short stacking energy: -36.732 Base-Backbone interact. energy: 0.029 local terms energy: -54.750881 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -12.662 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: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -99.637909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.637909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.637909 (E_RNA) where: Base-Base interactions energy: -40.954 where: short stacking energy: -40.954 Base-Backbone interact. energy: -0.049 local terms energy: -58.635052 where: bonds (distance) C4'-P energy: -9.988 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -10.338 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: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -101.074244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.074244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.074244 (E_RNA) where: Base-Base interactions energy: -44.715 where: short stacking energy: -39.795 Base-Backbone interact. energy: -0.090 local terms energy: -56.269276 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -92.333545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.333545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.333545 (E_RNA) where: Base-Base interactions energy: -36.546 where: short stacking energy: -36.546 Base-Backbone interact. energy: -0.086 local terms energy: -55.701785 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -73.580658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.580658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.580658 (E_RNA) where: Base-Base interactions energy: -25.847 where: short stacking energy: -25.319 Base-Backbone interact. energy: -0.036 local terms energy: -47.697946 where: bonds (distance) C4'-P energy: -7.076 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -10.045 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -75.710623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.710623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.710623 (E_RNA) where: Base-Base interactions energy: -26.364 where: short stacking energy: -26.364 Base-Backbone interact. energy: -0.040 local terms energy: -49.306637 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -70.039767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.039767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.039767 (E_RNA) where: Base-Base interactions energy: -27.743 where: short stacking energy: -27.743 Base-Backbone interact. energy: -0.007 local terms energy: -42.289458 where: bonds (distance) C4'-P energy: -8.948 bonds (distance) P-C4' energy: -10.399 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -140.963443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.963443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.963443 (E_RNA) where: Base-Base interactions energy: -69.122 where: short stacking energy: -68.115 Base-Backbone interact. energy: -0.002 local terms energy: -71.839782 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -126.452050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.452050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.452050 (E_RNA) where: Base-Base interactions energy: -55.301 where: short stacking energy: -55.301 Base-Backbone interact. energy: -0.011 local terms energy: -71.139648 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -112.112610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.112610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.112610 (E_RNA) where: Base-Base interactions energy: -50.393 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.093 local terms energy: -61.626812 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -113.411407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.411407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.411407 (E_RNA) where: Base-Base interactions energy: -53.190 where: short stacking energy: -51.267 Base-Backbone interact. energy: -0.142 local terms energy: -60.080110 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -9.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -90.773783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.773783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.773783 (E_RNA) where: Base-Base interactions energy: -37.443 where: short stacking energy: -33.587 Base-Backbone interact. energy: -0.069 local terms energy: -53.261798 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -3.474 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: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -92.533311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.533311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.533311 (E_RNA) where: Base-Base interactions energy: -43.990 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.000 local terms energy: -48.542950 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -7.143 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -76.305110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.305110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.305110 (E_RNA) where: Base-Base interactions energy: -24.489 where: short stacking energy: -24.489 Base-Backbone interact. energy: -0.133 local terms energy: -51.683345 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -80.786824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.786824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.786824 (E_RNA) where: Base-Base interactions energy: -32.923 where: short stacking energy: -26.124 Base-Backbone interact. energy: -0.111 local terms energy: -47.752377 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -75.423487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.423487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.423487 (E_RNA) where: Base-Base interactions energy: -30.844 where: short stacking energy: -27.869 Base-Backbone interact. energy: -0.101 local terms energy: -44.478958 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -9.660 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -0.533 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: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -75.694697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.694697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.694697 (E_RNA) where: Base-Base interactions energy: -34.790 where: short stacking energy: -34.790 Base-Backbone interact. energy: -0.616 local terms energy: -40.288851 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -7.697 flat angles P-C4'-P energy: -1.952 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -132.263067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.263067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.263067 (E_RNA) where: Base-Base interactions energy: -59.206 where: short stacking energy: -59.206 Base-Backbone interact. energy: -0.082 local terms energy: -72.974914 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -116.930450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.930450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.930450 (E_RNA) where: Base-Base interactions energy: -53.357 where: short stacking energy: -53.357 Base-Backbone interact. energy: -0.000 local terms energy: -63.572946 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -112.561640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.561640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.561640 (E_RNA) where: Base-Base interactions energy: -53.450 where: short stacking energy: -51.533 Base-Backbone interact. energy: -0.643 local terms energy: -58.468475 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -99.009334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.009334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.009334 (E_RNA) where: Base-Base interactions energy: -38.146 where: short stacking energy: -37.643 Base-Backbone interact. energy: -0.687 local terms energy: -60.176319 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -10.267 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: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -98.651171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.651171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.651171 (E_RNA) where: Base-Base interactions energy: -45.236 where: short stacking energy: -45.236 Base-Backbone interact. energy: -0.794 local terms energy: -52.620559 where: bonds (distance) C4'-P energy: -7.858 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -9.326 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -88.344776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.344776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.344776 (E_RNA) where: Base-Base interactions energy: -33.360 where: short stacking energy: -33.360 Base-Backbone interact. energy: -0.026 local terms energy: -54.959256 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -6.902 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: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -78.207357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.207357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.207357 (E_RNA) where: Base-Base interactions energy: -31.372 where: short stacking energy: -31.372 Base-Backbone interact. energy: -0.274 local terms energy: -46.561579 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -79.728167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.728167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.728167 (E_RNA) where: Base-Base interactions energy: -31.040 where: short stacking energy: -31.040 Base-Backbone interact. energy: -0.344 local terms energy: -48.344028 where: bonds (distance) C4'-P energy: -7.822 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -72.813573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.813573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.813573 (E_RNA) where: Base-Base interactions energy: -28.018 where: short stacking energy: -28.100 Base-Backbone interact. energy: -0.282 local terms energy: -44.513375 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -11.341 flat angles C4'-P-C4' energy: -6.324 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -83.766160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.766160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.766160 (E_RNA) where: Base-Base interactions energy: -43.993 where: short stacking energy: -43.639 Base-Backbone interact. energy: -0.264 local terms energy: -39.509504 where: bonds (distance) C4'-P energy: -3.838 bonds (distance) P-C4' energy: -8.088 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -123.754033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.754033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.754033 (E_RNA) where: Base-Base interactions energy: -54.124 where: short stacking energy: -51.547 Base-Backbone interact. energy: -0.001 local terms energy: -69.628556 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -14.109 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: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -121.743541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.743541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.743541 (E_RNA) where: Base-Base interactions energy: -54.657 where: short stacking energy: -54.657 Base-Backbone interact. energy: -0.008 local terms energy: -67.078427 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -118.470716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.470716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.470716 (E_RNA) where: Base-Base interactions energy: -56.288 where: short stacking energy: -56.288 Base-Backbone interact. energy: -0.007 local terms energy: -62.175359 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -113.149872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.149872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.149872 (E_RNA) where: Base-Base interactions energy: -55.805 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.031 local terms energy: -57.313771 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -8.937 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -13.370 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: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -92.744398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.744398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.744398 (E_RNA) where: Base-Base interactions energy: -38.021 where: short stacking energy: -38.021 Base-Backbone interact. energy: -0.281 local terms energy: -54.442720 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -12.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -91.030075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.030075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.030075 (E_RNA) where: Base-Base interactions energy: -44.266 where: short stacking energy: -40.661 Base-Backbone interact. energy: -0.110 local terms energy: -46.654661 where: bonds (distance) C4'-P energy: -7.201 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -6.640 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: 476 Temperature: 1.200000 Total energy: -81.443328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.443328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.443328 (E_RNA) where: Base-Base interactions energy: -26.483 where: short stacking energy: -26.483 Base-Backbone interact. energy: -0.084 local terms energy: -54.876099 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -84.461239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.461239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.461239 (E_RNA) where: Base-Base interactions energy: -36.902 where: short stacking energy: -36.902 Base-Backbone interact. energy: -0.044 local terms energy: -47.515314 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -4.956 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -5.863 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: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -76.342966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.342966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.342966 (E_RNA) where: Base-Base interactions energy: -25.268 where: short stacking energy: -24.914 Base-Backbone interact. energy: -0.200 local terms energy: -50.874231 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -3.149 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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -75.959235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.959235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.959235 (E_RNA) where: Base-Base interactions energy: -26.069 where: short stacking energy: -26.069 Base-Backbone interact. energy: 2.227 local terms energy: -52.117404 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -124.024192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.024192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.024192 (E_RNA) where: Base-Base interactions energy: -56.346 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.103 local terms energy: -67.574791 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -114.702380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.702380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.702380 (E_RNA) where: Base-Base interactions energy: -48.339 where: short stacking energy: -48.339 Base-Backbone interact. energy: -0.057 local terms energy: -66.306339 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -13.701 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: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -109.731279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.731279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.731279 (E_RNA) where: Base-Base interactions energy: -47.322 where: short stacking energy: -47.322 Base-Backbone interact. energy: -0.294 local terms energy: -62.114858 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -108.123286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.123286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.123286 (E_RNA) where: Base-Base interactions energy: -47.134 where: short stacking energy: -45.107 Base-Backbone interact. energy: -0.016 local terms energy: -60.973519 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -91.463163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.463163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.463163 (E_RNA) where: Base-Base interactions energy: -42.048 where: short stacking energy: -42.048 Base-Backbone interact. energy: -0.022 local terms energy: -49.393313 where: bonds (distance) C4'-P energy: -9.468 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -84.612657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.612657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.612657 (E_RNA) where: Base-Base interactions energy: -34.378 where: short stacking energy: -27.999 Base-Backbone interact. energy: -0.040 local terms energy: -50.194141 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -88.926349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.926349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.926349 (E_RNA) where: Base-Base interactions energy: -40.071 where: short stacking energy: -40.071 Base-Backbone interact. energy: -0.146 local terms energy: -48.709289 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -90.232819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.232819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.232819 (E_RNA) where: Base-Base interactions energy: -37.076 where: short stacking energy: -37.076 Base-Backbone interact. energy: -0.001 local terms energy: -53.154944 where: bonds (distance) C4'-P energy: -9.389 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -3.603 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -78.241365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.241365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.241365 (E_RNA) where: Base-Base interactions energy: -31.874 where: short stacking energy: -29.826 Base-Backbone interact. energy: -0.250 local terms energy: -46.117306 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -8.370 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -4.364 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -74.829366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.829366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.829366 (E_RNA) where: Base-Base interactions energy: -29.573 where: short stacking energy: -29.573 Base-Backbone interact. energy: 1.175 local terms energy: -46.431787 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -0.245 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: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -135.441672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.441672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.441672 (E_RNA) where: Base-Base interactions energy: -63.389 where: short stacking energy: -63.389 Base-Backbone interact. energy: -0.023 local terms energy: -72.029609 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -127.893193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.893193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.893193 (E_RNA) where: Base-Base interactions energy: -65.087 where: short stacking energy: -65.087 Base-Backbone interact. energy: -0.042 local terms energy: -62.764461 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -10.043 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -100.972376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.972376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.972376 (E_RNA) where: Base-Base interactions energy: -36.003 where: short stacking energy: -34.519 Base-Backbone interact. energy: -0.129 local terms energy: -64.840596 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -9.215 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -97.575764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.575764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.575764 (E_RNA) where: Base-Base interactions energy: -40.375 where: short stacking energy: -39.152 Base-Backbone interact. energy: -0.025 local terms energy: -57.175247 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -9.574 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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -93.864492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.864492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.864492 (E_RNA) where: Base-Base interactions energy: -36.673 where: short stacking energy: -36.673 Base-Backbone interact. energy: -0.217 local terms energy: -56.974684 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -91.495177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.495177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.495177 (E_RNA) where: Base-Base interactions energy: -38.380 where: short stacking energy: -37.417 Base-Backbone interact. energy: -0.476 local terms energy: -52.639926 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -90.156160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.156160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.156160 (E_RNA) where: Base-Base interactions energy: -40.478 where: short stacking energy: -40.478 Base-Backbone interact. energy: -0.013 local terms energy: -49.664772 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -10.979 flat angles C4'-P-C4' energy: -9.695 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -5.277 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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -78.331303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.331303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.331303 (E_RNA) where: Base-Base interactions energy: -33.968 where: short stacking energy: -34.113 Base-Backbone interact. energy: -0.001 local terms energy: -44.362439 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -10.085 flat angles P-C4'-P energy: 1.255 tors. eta vs tors. theta energy: -9.921 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: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -82.872384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.872384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.872384 (E_RNA) where: Base-Base interactions energy: -31.903 where: short stacking energy: -31.903 Base-Backbone interact. energy: -0.228 local terms energy: -50.741820 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -69.592700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.592700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.592700 (E_RNA) where: Base-Base interactions energy: -27.792 where: short stacking energy: -19.865 Base-Backbone interact. energy: -0.199 local terms energy: -41.601779 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -10.129 flat angles P-C4'-P energy: -1.420 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -114.869337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.869337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.869337 (E_RNA) where: Base-Base interactions energy: -47.113 where: short stacking energy: -46.021 Base-Backbone interact. energy: -1.137 local terms energy: -66.619483 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -127.718029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.718029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.718029 (E_RNA) where: Base-Base interactions energy: -58.958 where: short stacking energy: -58.958 Base-Backbone interact. energy: -0.093 local terms energy: -68.666877 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -108.413930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.413930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.413930 (E_RNA) where: Base-Base interactions energy: -53.876 where: short stacking energy: -53.665 Base-Backbone interact. energy: -0.002 local terms energy: -54.536230 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -9.015 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -109.438645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.438645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.438645 (E_RNA) where: Base-Base interactions energy: -47.067 where: short stacking energy: -44.580 Base-Backbone interact. energy: -0.354 local terms energy: -62.017391 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -102.675475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.675475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.675475 (E_RNA) where: Base-Base interactions energy: -47.997 where: short stacking energy: -47.997 Base-Backbone interact. energy: -0.001 local terms energy: -54.677484 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -8.650 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -10.641 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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -87.806223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.806223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.806223 (E_RNA) where: Base-Base interactions energy: -32.945 where: short stacking energy: -30.667 Base-Backbone interact. energy: -0.007 local terms energy: -54.854820 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -70.259130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.259130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.259130 (E_RNA) where: Base-Base interactions energy: -33.203 where: short stacking energy: -33.124 Base-Backbone interact. energy: -0.066 local terms energy: -36.989908 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -9.774 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -69.440550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.440550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.440550 (E_RNA) where: Base-Base interactions energy: -25.755 where: short stacking energy: -19.272 Base-Backbone interact. energy: -0.233 local terms energy: -43.451698 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -10.372 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: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -79.363121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.363121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.363121 (E_RNA) where: Base-Base interactions energy: -28.802 where: short stacking energy: -28.802 Base-Backbone interact. energy: -0.117 local terms energy: -50.444799 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -10.520 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -6.355 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: 479 Temperature: 1.350000 Total energy: -67.175163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.175163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.175163 (E_RNA) where: Base-Base interactions energy: -24.575 where: short stacking energy: -24.308 Base-Backbone interact. energy: 2.878 local terms energy: -45.478124 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -117.907698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.907698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.907698 (E_RNA) where: Base-Base interactions energy: -51.512 where: short stacking energy: -51.512 Base-Backbone interact. energy: -0.024 local terms energy: -66.371838 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -12.616 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: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -123.649551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.649551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.649551 (E_RNA) where: Base-Base interactions energy: -54.532 where: short stacking energy: -51.742 Base-Backbone interact. energy: -0.670 local terms energy: -68.447515 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -14.601 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: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -106.625376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.625376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.625376 (E_RNA) where: Base-Base interactions energy: -43.013 where: short stacking energy: -43.013 Base-Backbone interact. energy: -0.327 local terms energy: -63.284801 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -96.443322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.443322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.443322 (E_RNA) where: Base-Base interactions energy: -38.062 where: short stacking energy: -36.986 Base-Backbone interact. energy: -0.229 local terms energy: -58.152152 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -4.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -99.065890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.065890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.065890 (E_RNA) where: Base-Base interactions energy: -40.742 where: short stacking energy: -40.742 Base-Backbone interact. energy: -0.001 local terms energy: -58.322635 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -91.471223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.471223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.471223 (E_RNA) where: Base-Base interactions energy: -35.975 where: short stacking energy: -36.375 Base-Backbone interact. energy: -0.021 local terms energy: -55.475657 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -8.453 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -8.850 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: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -79.016746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.016746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.016746 (E_RNA) where: Base-Base interactions energy: -31.672 where: short stacking energy: -31.672 Base-Backbone interact. energy: -0.069 local terms energy: -47.275306 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -6.352 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -79.333389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.333389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.333389 (E_RNA) where: Base-Base interactions energy: -31.655 where: short stacking energy: -31.506 Base-Backbone interact. energy: -0.109 local terms energy: -47.570184 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -6.323 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -76.545351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.545351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.545351 (E_RNA) where: Base-Base interactions energy: -29.029 where: short stacking energy: -26.532 Base-Backbone interact. energy: -0.129 local terms energy: -47.387459 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -8.966 flat angles P-C4'-P energy: -9.296 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: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -71.326591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.326591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.326591 (E_RNA) where: Base-Base interactions energy: -32.089 where: short stacking energy: -32.089 Base-Backbone interact. energy: -0.023 local terms energy: -39.214463 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -8.831 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -1.768 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -118.379871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.379871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.379871 (E_RNA) where: Base-Base interactions energy: -59.521 where: short stacking energy: -54.229 Base-Backbone interact. energy: -0.007 local terms energy: -58.852112 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -10.082 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -12.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -124.734161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.734161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.734161 (E_RNA) where: Base-Base interactions energy: -59.135 where: short stacking energy: -55.325 Base-Backbone interact. energy: -0.182 local terms energy: -65.416421 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -113.031522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.031522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.031522 (E_RNA) where: Base-Base interactions energy: -51.608 where: short stacking energy: -49.813 Base-Backbone interact. energy: -0.000 local terms energy: -61.422829 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -94.427117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.427117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.427117 (E_RNA) where: Base-Base interactions energy: -38.218 where: short stacking energy: -38.218 Base-Backbone interact. energy: -0.084 local terms energy: -56.125216 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -9.346 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: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -115.329535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.329535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.329535 (E_RNA) where: Base-Base interactions energy: -50.227 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.000 local terms energy: -65.102148 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -82.823312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.823312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.823312 (E_RNA) where: Base-Base interactions energy: -40.603 where: short stacking energy: -39.350 Base-Backbone interact. energy: -0.144 local terms energy: -42.076901 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -10.749 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -4.535 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: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -83.208706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.208706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.208706 (E_RNA) where: Base-Base interactions energy: -38.072 where: short stacking energy: -32.839 Base-Backbone interact. energy: -0.430 local terms energy: -44.706999 where: bonds (distance) C4'-P energy: -9.083 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -1.870 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: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -83.296546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.296546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.296546 (E_RNA) where: Base-Base interactions energy: -33.877 where: short stacking energy: -33.877 Base-Backbone interact. energy: -0.146 local terms energy: -49.273437 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -9.685 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -73.577804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.577804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.577804 (E_RNA) where: Base-Base interactions energy: -25.043 where: short stacking energy: -25.043 Base-Backbone interact. energy: -0.075 local terms energy: -48.459148 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -74.456345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.456345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.456345 (E_RNA) where: Base-Base interactions energy: -28.187 where: short stacking energy: -26.659 Base-Backbone interact. energy: -0.022 local terms energy: -46.247025 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -125.335877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.335877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.335877 (E_RNA) where: Base-Base interactions energy: -60.918 where: short stacking energy: -58.352 Base-Backbone interact. energy: -1.720 local terms energy: -62.698069 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -114.494199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.494199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.494199 (E_RNA) where: Base-Base interactions energy: -49.330 where: short stacking energy: -49.330 Base-Backbone interact. energy: -0.004 local terms energy: -65.159340 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -107.228930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.228930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.228930 (E_RNA) where: Base-Base interactions energy: -48.591 where: short stacking energy: -48.591 Base-Backbone interact. energy: -0.009 local terms energy: -58.628304 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -14.043 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: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -108.142432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.142432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.142432 (E_RNA) where: Base-Base interactions energy: -50.587 where: short stacking energy: -50.444 Base-Backbone interact. energy: -0.035 local terms energy: -57.519801 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -10.696 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -95.684266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.684266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.684266 (E_RNA) where: Base-Base interactions energy: -40.793 where: short stacking energy: -35.505 Base-Backbone interact. energy: -0.686 local terms energy: -54.205097 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -8.733 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -9.837 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -85.110508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.110508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.110508 (E_RNA) where: Base-Base interactions energy: -33.379 where: short stacking energy: -33.379 Base-Backbone interact. energy: 0.016 local terms energy: -51.747370 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -9.236 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -91.181250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.181250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.181250 (E_RNA) where: Base-Base interactions energy: -36.711 where: short stacking energy: -36.711 Base-Backbone interact. energy: -0.057 local terms energy: -54.413481 where: bonds (distance) C4'-P energy: -6.522 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -83.105992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.105992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.105992 (E_RNA) where: Base-Base interactions energy: -40.003 where: short stacking energy: -40.003 Base-Backbone interact. energy: -0.018 local terms energy: -43.085006 where: bonds (distance) C4'-P energy: -8.179 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -77.123028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.123028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.123028 (E_RNA) where: Base-Base interactions energy: -33.880 where: short stacking energy: -33.880 Base-Backbone interact. energy: -0.094 local terms energy: -43.149168 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -4.807 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: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -74.612609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.612609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.612609 (E_RNA) where: Base-Base interactions energy: -23.123 where: short stacking energy: -23.123 Base-Backbone interact. energy: -0.101 local terms energy: -51.388394 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -121.386190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.386190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.386190 (E_RNA) where: Base-Base interactions energy: -57.919 where: short stacking energy: -54.603 Base-Backbone interact. energy: -0.278 local terms energy: -63.189843 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -122.596166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.596166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.596166 (E_RNA) where: Base-Base interactions energy: -53.900 where: short stacking energy: -53.276 Base-Backbone interact. energy: -0.373 local terms energy: -68.323386 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -14.837 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: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -111.995384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.995384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.995384 (E_RNA) where: Base-Base interactions energy: -53.285 where: short stacking energy: -53.285 Base-Backbone interact. energy: 0.159 local terms energy: -58.869992 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -108.155083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.155083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.155083 (E_RNA) where: Base-Base interactions energy: -47.798 where: short stacking energy: -47.798 Base-Backbone interact. energy: -0.040 local terms energy: -60.317868 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -93.170904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.170904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.170904 (E_RNA) where: Base-Base interactions energy: -38.390 where: short stacking energy: -34.299 Base-Backbone interact. energy: -0.154 local terms energy: -54.626571 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -91.000427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.000427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.000427 (E_RNA) where: Base-Base interactions energy: -37.017 where: short stacking energy: -34.444 Base-Backbone interact. energy: -0.086 local terms energy: -53.897130 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -80.534223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.534223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.534223 (E_RNA) where: Base-Base interactions energy: -31.029 where: short stacking energy: -31.029 Base-Backbone interact. energy: 0.258 local terms energy: -49.763613 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -6.429 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: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -80.145250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.145250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.145250 (E_RNA) where: Base-Base interactions energy: -32.612 where: short stacking energy: -32.612 Base-Backbone interact. energy: -0.088 local terms energy: -47.445895 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -74.433610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.433610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.433610 (E_RNA) where: Base-Base interactions energy: -31.990 where: short stacking energy: -31.990 Base-Backbone interact. energy: -0.002 local terms energy: -42.441535 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -73.429170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.429170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.429170 (E_RNA) where: Base-Base interactions energy: -29.535 where: short stacking energy: -29.167 Base-Backbone interact. energy: 1.623 local terms energy: -45.516547 where: bonds (distance) C4'-P energy: -8.938 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -127.838391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.838391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.838391 (E_RNA) where: Base-Base interactions energy: -62.741 where: short stacking energy: -62.741 Base-Backbone interact. energy: -0.002 local terms energy: -65.095101 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -119.773760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.773760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.773760 (E_RNA) where: Base-Base interactions energy: -60.371 where: short stacking energy: -58.379 Base-Backbone interact. energy: -0.440 local terms energy: -58.962205 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -12.587 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: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -110.767321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.767321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.767321 (E_RNA) where: Base-Base interactions energy: -45.210 where: short stacking energy: -44.720 Base-Backbone interact. energy: -0.090 local terms energy: -65.467395 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -12.596 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -97.603060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.603060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.603060 (E_RNA) where: Base-Base interactions energy: -41.967 where: short stacking energy: -36.162 Base-Backbone interact. energy: -0.019 local terms energy: -55.617099 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -5.431 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: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -99.760878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.760878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.760878 (E_RNA) where: Base-Base interactions energy: -41.074 where: short stacking energy: -39.067 Base-Backbone interact. energy: -0.020 local terms energy: -58.667053 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -86.123058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.123058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.123058 (E_RNA) where: Base-Base interactions energy: -32.307 where: short stacking energy: -29.925 Base-Backbone interact. energy: -0.120 local terms energy: -53.695780 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -85.281591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.281591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.281591 (E_RNA) where: Base-Base interactions energy: -36.066 where: short stacking energy: -30.783 Base-Backbone interact. energy: -0.002 local terms energy: -49.213539 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -9.497 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -82.189054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.189054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.189054 (E_RNA) where: Base-Base interactions energy: -32.510 where: short stacking energy: -32.090 Base-Backbone interact. energy: -0.000 local terms energy: -49.678555 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -2.697 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: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -83.932884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.932884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.932884 (E_RNA) where: Base-Base interactions energy: -31.469 where: short stacking energy: -31.358 Base-Backbone interact. energy: -0.276 local terms energy: -52.188184 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -68.626462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.626462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.626462 (E_RNA) where: Base-Base interactions energy: -29.727 where: short stacking energy: -29.727 Base-Backbone interact. energy: 1.112 local terms energy: -40.011419 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -9.766 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -124.620264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.620264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.620264 (E_RNA) where: Base-Base interactions energy: -58.041 where: short stacking energy: -58.041 Base-Backbone interact. energy: -0.110 local terms energy: -66.469277 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -118.738898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.738898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.738898 (E_RNA) where: Base-Base interactions energy: -53.424 where: short stacking energy: -53.424 Base-Backbone interact. energy: -0.274 local terms energy: -65.040800 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -104.328802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.328802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.328802 (E_RNA) where: Base-Base interactions energy: -42.895 where: short stacking energy: -39.146 Base-Backbone interact. energy: -0.232 local terms energy: -61.201692 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -10.158 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: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -95.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.531237 (E_RNA) where: Base-Base interactions energy: -47.832 where: short stacking energy: -44.441 Base-Backbone interact. energy: -0.075 local terms energy: -47.623620 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -98.662098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.662098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.662098 (E_RNA) where: Base-Base interactions energy: -46.354 where: short stacking energy: -46.354 Base-Backbone interact. energy: -0.004 local terms energy: -52.304629 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -81.701744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.701744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.701744 (E_RNA) where: Base-Base interactions energy: -38.820 where: short stacking energy: -35.784 Base-Backbone interact. energy: -0.112 local terms energy: -42.769926 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -11.059 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -4.041 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: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -87.266896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.266896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.266896 (E_RNA) where: Base-Base interactions energy: -31.577 where: short stacking energy: -31.577 Base-Backbone interact. energy: -0.085 local terms energy: -55.604792 where: bonds (distance) C4'-P energy: -9.791 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -81.754812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.754812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.754812 (E_RNA) where: Base-Base interactions energy: -34.147 where: short stacking energy: -34.147 Base-Backbone interact. energy: -0.128 local terms energy: -47.479793 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -9.090 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -3.434 tors. eta vs tors. theta energy: -7.908 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: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -75.127031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.127031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.127031 (E_RNA) where: Base-Base interactions energy: -25.219 where: short stacking energy: -23.953 Base-Backbone interact. energy: -0.263 local terms energy: -49.645453 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: 0.815 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: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -75.446043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.446043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.446043 (E_RNA) where: Base-Base interactions energy: -36.135 where: short stacking energy: -35.664 Base-Backbone interact. energy: 0.147 local terms energy: -39.458243 where: bonds (distance) C4'-P energy: -5.316 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -10.677 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -132.375430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.375430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.375430 (E_RNA) where: Base-Base interactions energy: -68.905 where: short stacking energy: -61.513 Base-Backbone interact. energy: -0.420 local terms energy: -63.050377 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -110.083131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.083131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.083131 (E_RNA) where: Base-Base interactions energy: -52.351 where: short stacking energy: -51.578 Base-Backbone interact. energy: -0.638 local terms energy: -57.094220 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -8.536 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: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -100.045721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.045721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.045721 (E_RNA) where: Base-Base interactions energy: -49.037 where: short stacking energy: -48.965 Base-Backbone interact. energy: -0.039 local terms energy: -50.969117 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -9.931 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -8.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -104.417137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.417137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.417137 (E_RNA) where: Base-Base interactions energy: -52.913 where: short stacking energy: -51.451 Base-Backbone interact. energy: -0.048 local terms energy: -51.456596 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -8.779 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -94.814120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.814120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.814120 (E_RNA) where: Base-Base interactions energy: -36.734 where: short stacking energy: -36.734 Base-Backbone interact. energy: -0.297 local terms energy: -57.783579 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -7.007 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: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -87.391107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.391107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.391107 (E_RNA) where: Base-Base interactions energy: -37.420 where: short stacking energy: -37.144 Base-Backbone interact. energy: -0.111 local terms energy: -49.859534 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -86.541972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.541972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.541972 (E_RNA) where: Base-Base interactions energy: -38.526 where: short stacking energy: -38.526 Base-Backbone interact. energy: 0.222 local terms energy: -48.237834 where: bonds (distance) C4'-P energy: -10.391 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -84.325464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.325464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.325464 (E_RNA) where: Base-Base interactions energy: -38.679 where: short stacking energy: -38.401 Base-Backbone interact. energy: 0.037 local terms energy: -45.683101 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -3.450 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -89.167930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.167930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.167930 (E_RNA) where: Base-Base interactions energy: -40.552 where: short stacking energy: -40.552 Base-Backbone interact. energy: -0.005 local terms energy: -48.610711 where: bonds (distance) C4'-P energy: -6.202 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -62.925136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.925136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.925136 (E_RNA) where: Base-Base interactions energy: -19.329 where: short stacking energy: -13.288 Base-Backbone interact. energy: -0.046 local terms energy: -43.549587 where: bonds (distance) C4'-P energy: -8.695 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: 0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -129.184204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.184204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.184204 (E_RNA) where: Base-Base interactions energy: -61.334 where: short stacking energy: -61.334 Base-Backbone interact. energy: -0.000 local terms energy: -67.850406 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -7.953 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: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -118.728889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.728889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.728889 (E_RNA) where: Base-Base interactions energy: -52.508 where: short stacking energy: -50.097 Base-Backbone interact. energy: -0.080 local terms energy: -66.140597 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -111.658316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.658316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.658316 (E_RNA) where: Base-Base interactions energy: -47.630 where: short stacking energy: -47.630 Base-Backbone interact. energy: -1.145 local terms energy: -62.883331 where: bonds (distance) C4'-P energy: -10.209 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -13.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -114.487053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.487053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.487053 (E_RNA) where: Base-Base interactions energy: -52.717 where: short stacking energy: -52.717 Base-Backbone interact. energy: -0.006 local terms energy: -61.763521 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -10.991 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -15.842 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: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -91.325443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.325443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.325443 (E_RNA) where: Base-Base interactions energy: -41.656 where: short stacking energy: -40.531 Base-Backbone interact. energy: -0.110 local terms energy: -49.559640 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -8.034 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: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -90.882888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.882888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.882888 (E_RNA) where: Base-Base interactions energy: -44.273 where: short stacking energy: -38.262 Base-Backbone interact. energy: -0.056 local terms energy: -46.554409 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -72.757616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.757616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.757616 (E_RNA) where: Base-Base interactions energy: -29.481 where: short stacking energy: -25.541 Base-Backbone interact. energy: -0.096 local terms energy: -43.180452 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -7.540 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: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -80.921414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.921414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.921414 (E_RNA) where: Base-Base interactions energy: -29.075 where: short stacking energy: -28.869 Base-Backbone interact. energy: -0.021 local terms energy: -51.825763 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -75.671485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.671485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.671485 (E_RNA) where: Base-Base interactions energy: -30.467 where: short stacking energy: -28.479 Base-Backbone interact. energy: -0.011 local terms energy: -45.192848 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -68.449497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.449497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.449497 (E_RNA) where: Base-Base interactions energy: -20.604 where: short stacking energy: -20.604 Base-Backbone interact. energy: 0.340 local terms energy: -48.185716 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -8.731 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -133.502080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.502080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.502080 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -62.422 Base-Backbone interact. energy: -0.000 local terms energy: -71.079745 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -8.379 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: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -99.648868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.648868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.648868 (E_RNA) where: Base-Base interactions energy: -46.164 where: short stacking energy: -46.164 Base-Backbone interact. energy: 3.717 local terms energy: -57.201833 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -115.573941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.573941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.573941 (E_RNA) where: Base-Base interactions energy: -51.572 where: short stacking energy: -48.463 Base-Backbone interact. energy: -0.465 local terms energy: -63.536813 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -14.105 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: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -91.385822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.385822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.385822 (E_RNA) where: Base-Base interactions energy: -41.352 where: short stacking energy: -40.917 Base-Backbone interact. energy: 0.714 local terms energy: -50.747151 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -2.544 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -92.361700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.361700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.361700 (E_RNA) where: Base-Base interactions energy: -40.900 where: short stacking energy: -40.768 Base-Backbone interact. energy: -0.067 local terms energy: -51.394784 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -9.734 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -88.847019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.847019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.847019 (E_RNA) where: Base-Base interactions energy: -42.621 where: short stacking energy: -42.621 Base-Backbone interact. energy: -0.103 local terms energy: -46.122653 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -7.641 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: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -81.208661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.208661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.208661 (E_RNA) where: Base-Base interactions energy: -23.852 where: short stacking energy: -23.852 Base-Backbone interact. energy: -0.046 local terms energy: -57.311026 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -82.306599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.306599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.306599 (E_RNA) where: Base-Base interactions energy: -27.587 where: short stacking energy: -26.028 Base-Backbone interact. energy: -0.314 local terms energy: -54.405119 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -77.027189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.027189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.027189 (E_RNA) where: Base-Base interactions energy: -26.783 where: short stacking energy: -24.113 Base-Backbone interact. energy: -0.106 local terms energy: -50.138928 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -12.942 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -76.627936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.627936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.627936 (E_RNA) where: Base-Base interactions energy: -35.603 where: short stacking energy: -34.210 Base-Backbone interact. energy: -0.070 local terms energy: -40.955440 where: bonds (distance) C4'-P energy: -7.962 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -0.618 tors. eta vs tors. theta energy: -3.166 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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -139.155977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.155977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.155977 (E_RNA) where: Base-Base interactions energy: -65.690 where: short stacking energy: -65.690 Base-Backbone interact. energy: -0.000 local terms energy: -73.465973 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -110.752299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.752299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.752299 (E_RNA) where: Base-Base interactions energy: -50.810 where: short stacking energy: -50.810 Base-Backbone interact. energy: -0.121 local terms energy: -59.821953 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -10.442 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: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -116.080801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.080801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.080801 (E_RNA) where: Base-Base interactions energy: -52.501 where: short stacking energy: -52.501 Base-Backbone interact. energy: -0.000 local terms energy: -63.579135 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -14.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -109.745358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.745358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.745358 (E_RNA) where: Base-Base interactions energy: -47.349 where: short stacking energy: -44.358 Base-Backbone interact. energy: -0.251 local terms energy: -62.144743 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -10.283 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: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -94.083517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.083517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.083517 (E_RNA) where: Base-Base interactions energy: -46.445 where: short stacking energy: -40.759 Base-Backbone interact. energy: -1.416 local terms energy: -46.223079 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -6.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -89.985714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.985714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.985714 (E_RNA) where: Base-Base interactions energy: -36.054 where: short stacking energy: -35.712 Base-Backbone interact. energy: -0.102 local terms energy: -53.829664 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -102.467532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.467532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.467532 (E_RNA) where: Base-Base interactions energy: -44.592 where: short stacking energy: -44.592 Base-Backbone interact. energy: -0.001 local terms energy: -57.874800 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -86.025278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.025278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.025278 (E_RNA) where: Base-Base interactions energy: -34.062 where: short stacking energy: -34.062 Base-Backbone interact. energy: -0.092 local terms energy: -51.871236 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -72.357784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.357784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.357784 (E_RNA) where: Base-Base interactions energy: -26.303 where: short stacking energy: -25.939 Base-Backbone interact. energy: -0.130 local terms energy: -45.925164 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -11.206 flat angles C4'-P-C4' energy: -9.338 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -67.808041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.808041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.808041 (E_RNA) where: Base-Base interactions energy: -24.567 where: short stacking energy: -18.631 Base-Backbone interact. energy: 0.459 local terms energy: -43.700024 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -7.151 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: 0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -128.951864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.951864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.951864 (E_RNA) where: Base-Base interactions energy: -60.649 where: short stacking energy: -56.083 Base-Backbone interact. energy: -0.044 local terms energy: -68.259140 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -116.806308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.806308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.806308 (E_RNA) where: Base-Base interactions energy: -52.537 where: short stacking energy: -51.189 Base-Backbone interact. energy: -0.535 local terms energy: -63.734654 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -110.011227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.011227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.011227 (E_RNA) where: Base-Base interactions energy: -48.953 where: short stacking energy: -47.645 Base-Backbone interact. energy: 1.000 local terms energy: -62.058613 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -10.721 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: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -113.475959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.475959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.475959 (E_RNA) where: Base-Base interactions energy: -48.888 where: short stacking energy: -48.888 Base-Backbone interact. energy: -0.024 local terms energy: -64.564418 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -17.399 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: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -97.900556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.900556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.900556 (E_RNA) where: Base-Base interactions energy: -40.341 where: short stacking energy: -37.933 Base-Backbone interact. energy: -0.051 local terms energy: -57.508716 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -95.742479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.742479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.742479 (E_RNA) where: Base-Base interactions energy: -38.319 where: short stacking energy: -38.319 Base-Backbone interact. energy: -0.008 local terms energy: -57.415666 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -92.467656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.467656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.467656 (E_RNA) where: Base-Base interactions energy: -38.421 where: short stacking energy: -38.421 Base-Backbone interact. energy: -0.001 local terms energy: -54.045978 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -7.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -83.997553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.997553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.997553 (E_RNA) where: Base-Base interactions energy: -33.877 where: short stacking energy: -33.877 Base-Backbone interact. energy: -0.003 local terms energy: -50.117090 where: bonds (distance) C4'-P energy: -7.149 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -91.772652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.772652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.772652 (E_RNA) where: Base-Base interactions energy: -39.720 where: short stacking energy: -39.720 Base-Backbone interact. energy: -0.023 local terms energy: -52.029882 where: bonds (distance) C4'-P energy: -8.927 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -74.235503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.235503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.235503 (E_RNA) where: Base-Base interactions energy: -27.264 where: short stacking energy: -24.506 Base-Backbone interact. energy: -0.402 local terms energy: -46.569628 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -131.988098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.988098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.988098 (E_RNA) where: Base-Base interactions energy: -58.983 where: short stacking energy: -58.697 Base-Backbone interact. energy: -0.000 local terms energy: -73.004297 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -17.047 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: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -109.373120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.373120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.373120 (E_RNA) where: Base-Base interactions energy: -50.377 where: short stacking energy: -50.377 Base-Backbone interact. energy: 1.116 local terms energy: -60.111642 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -120.214605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.214605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.214605 (E_RNA) where: Base-Base interactions energy: -50.255 where: short stacking energy: -50.255 Base-Backbone interact. energy: -0.025 local terms energy: -69.935413 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -104.213247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.213247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.213247 (E_RNA) where: Base-Base interactions energy: -49.262 where: short stacking energy: -49.183 Base-Backbone interact. energy: -0.002 local terms energy: -54.949719 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -98.968395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.968395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.968395 (E_RNA) where: Base-Base interactions energy: -51.800 where: short stacking energy: -51.800 Base-Backbone interact. energy: -0.085 local terms energy: -47.083920 where: bonds (distance) C4'-P energy: -7.830 bonds (distance) P-C4' energy: -9.853 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -11.182 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: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -92.544165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.544165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.544165 (E_RNA) where: Base-Base interactions energy: -37.565 where: short stacking energy: -36.836 Base-Backbone interact. energy: -1.326 local terms energy: -53.653580 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -10.782 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -89.273009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.273009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.273009 (E_RNA) where: Base-Base interactions energy: -35.008 where: short stacking energy: -35.008 Base-Backbone interact. energy: -0.005 local terms energy: -54.259837 where: bonds (distance) C4'-P energy: -9.650 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -80.651282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.651282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.651282 (E_RNA) where: Base-Base interactions energy: -27.020 where: short stacking energy: -27.020 Base-Backbone interact. energy: -0.020 local terms energy: -53.611035 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -72.054909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.054909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.054909 (E_RNA) where: Base-Base interactions energy: -29.678 where: short stacking energy: -26.811 Base-Backbone interact. energy: -0.115 local terms energy: -42.261159 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -3.540 tors. eta vs tors. theta energy: -2.912 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: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -74.014558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.014558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.014558 (E_RNA) where: Base-Base interactions energy: -24.843 where: short stacking energy: -24.843 Base-Backbone interact. energy: -0.180 local terms energy: -48.991104 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -125.215600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.215600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.215600 (E_RNA) where: Base-Base interactions energy: -56.058 where: short stacking energy: -56.058 Base-Backbone interact. energy: -0.002 local terms energy: -69.156233 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -16.335 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: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -113.111874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.111874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.111874 (E_RNA) where: Base-Base interactions energy: -55.043 where: short stacking energy: -55.043 Base-Backbone interact. energy: -0.008 local terms energy: -58.060194 where: bonds (distance) C4'-P energy: -10.105 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -13.324 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: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -105.035278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.035278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.035278 (E_RNA) where: Base-Base interactions energy: -49.781 where: short stacking energy: -47.476 Base-Backbone interact. energy: 1.509 local terms energy: -56.763191 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -9.735 flat angles C4'-P-C4' energy: -9.752 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -105.662693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.662693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.662693 (E_RNA) where: Base-Base interactions energy: -44.844 where: short stacking energy: -44.844 Base-Backbone interact. energy: -0.063 local terms energy: -60.756339 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -102.380865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.380865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.380865 (E_RNA) where: Base-Base interactions energy: -41.917 where: short stacking energy: -40.931 Base-Backbone interact. energy: -0.011 local terms energy: -60.452776 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -79.152742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.152742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.152742 (E_RNA) where: Base-Base interactions energy: -31.722 where: short stacking energy: -31.464 Base-Backbone interact. energy: -0.265 local terms energy: -47.166077 where: bonds (distance) C4'-P energy: -8.975 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -80.526279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.526279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.526279 (E_RNA) where: Base-Base interactions energy: -26.431 where: short stacking energy: -26.431 Base-Backbone interact. energy: -0.010 local terms energy: -54.085442 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -7.603 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: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -98.270671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.270671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.270671 (E_RNA) where: Base-Base interactions energy: -41.518 where: short stacking energy: -41.518 Base-Backbone interact. energy: -0.178 local terms energy: -56.574151 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -6.098 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -13.331 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: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -75.187162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.187162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.187162 (E_RNA) where: Base-Base interactions energy: -31.311 where: short stacking energy: -31.311 Base-Backbone interact. energy: 0.557 local terms energy: -44.432800 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -70.493433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.493433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.493433 (E_RNA) where: Base-Base interactions energy: -30.302 where: short stacking energy: -30.302 Base-Backbone interact. energy: 1.499 local terms energy: -41.689959 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -9.700 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -125.225535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.225535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.225535 (E_RNA) where: Base-Base interactions energy: -63.461 where: short stacking energy: -59.250 Base-Backbone interact. energy: -0.005 local terms energy: -61.759833 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -11.584 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: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -118.850979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.850979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.850979 (E_RNA) where: Base-Base interactions energy: -56.444 where: short stacking energy: -56.444 Base-Backbone interact. energy: -0.000 local terms energy: -62.406524 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -14.069 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: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -125.967311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.967311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.967311 (E_RNA) where: Base-Base interactions energy: -59.292 where: short stacking energy: -57.778 Base-Backbone interact. energy: -0.002 local terms energy: -66.673599 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -15.251 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: 493 Temperature: 1.050000 Total energy: -108.340513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.340513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.340513 (E_RNA) where: Base-Base interactions energy: -51.467 where: short stacking energy: -51.467 Base-Backbone interact. energy: -0.101 local terms energy: -56.773503 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -15.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -116.147300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.147300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.147300 (E_RNA) where: Base-Base interactions energy: -57.648 where: short stacking energy: -57.548 Base-Backbone interact. energy: -0.022 local terms energy: -58.477487 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -8.303 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -15.917 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: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -91.678792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.678792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.678792 (E_RNA) where: Base-Base interactions energy: -35.882 where: short stacking energy: -32.034 Base-Backbone interact. energy: -0.001 local terms energy: -55.795624 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -6.659 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: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -77.449628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.449628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.449628 (E_RNA) where: Base-Base interactions energy: -29.455 where: short stacking energy: -29.455 Base-Backbone interact. energy: -0.071 local terms energy: -47.923482 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -3.822 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: 493 Temperature: 1.250000 Total energy: -76.581757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.581757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.581757 (E_RNA) where: Base-Base interactions energy: -25.091 where: short stacking energy: -24.838 Base-Backbone interact. energy: -0.117 local terms energy: -51.373212 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -81.363775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.363775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.363775 (E_RNA) where: Base-Base interactions energy: -32.374 where: short stacking energy: -32.374 Base-Backbone interact. energy: -0.024 local terms energy: -48.965427 where: bonds (distance) C4'-P energy: -9.873 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -86.181141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.181141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.181141 (E_RNA) where: Base-Base interactions energy: -35.164 where: short stacking energy: -33.053 Base-Backbone interact. energy: 0.451 local terms energy: -51.467678 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -130.708018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.708018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.708018 (E_RNA) where: Base-Base interactions energy: -63.925 where: short stacking energy: -63.925 Base-Backbone interact. energy: -0.001 local terms energy: -66.782183 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -124.583015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.583015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.583015 (E_RNA) where: Base-Base interactions energy: -60.317 where: short stacking energy: -60.317 Base-Backbone interact. energy: -0.005 local terms energy: -64.260504 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -13.725 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: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -117.414822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.414822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.414822 (E_RNA) where: Base-Base interactions energy: -53.644 where: short stacking energy: -53.644 Base-Backbone interact. energy: -0.001 local terms energy: -63.769673 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -12.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -100.493113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.493113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.493113 (E_RNA) where: Base-Base interactions energy: -45.210 where: short stacking energy: -42.594 Base-Backbone interact. energy: -0.031 local terms energy: -55.251599 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -6.321 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: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -93.788384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.788384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.788384 (E_RNA) where: Base-Base interactions energy: -36.539 where: short stacking energy: -35.339 Base-Backbone interact. energy: -0.096 local terms energy: -57.153211 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -9.697 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: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -89.650590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.650590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.650590 (E_RNA) where: Base-Base interactions energy: -34.311 where: short stacking energy: -34.311 Base-Backbone interact. energy: -0.056 local terms energy: -55.282815 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -8.640 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: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -84.269384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.269384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.269384 (E_RNA) where: Base-Base interactions energy: -33.135 where: short stacking energy: -29.796 Base-Backbone interact. energy: -0.063 local terms energy: -51.071890 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -9.672 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -74.164035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.164035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.164035 (E_RNA) where: Base-Base interactions energy: -24.740 where: short stacking energy: -24.740 Base-Backbone interact. energy: -0.442 local terms energy: -48.982042 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -8.622 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -2.206 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: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -81.802217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.802217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.802217 (E_RNA) where: Base-Base interactions energy: -34.710 where: short stacking energy: -34.710 Base-Backbone interact. energy: -0.102 local terms energy: -46.990497 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -79.792560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.792560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.792560 (E_RNA) where: Base-Base interactions energy: -32.109 where: short stacking energy: -27.996 Base-Backbone interact. energy: -0.512 local terms energy: -47.171538 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -9.749 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -140.757271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.757271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.757271 (E_RNA) where: Base-Base interactions energy: -72.025 where: short stacking energy: -70.948 Base-Backbone interact. energy: -0.000 local terms energy: -68.732067 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -128.372588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.372588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.372588 (E_RNA) where: Base-Base interactions energy: -61.425 where: short stacking energy: -61.425 Base-Backbone interact. energy: -0.001 local terms energy: -66.946955 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -105.072892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.072892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.072892 (E_RNA) where: Base-Base interactions energy: -44.041 where: short stacking energy: -44.041 Base-Backbone interact. energy: -0.772 local terms energy: -60.259957 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -101.809017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.809017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.809017 (E_RNA) where: Base-Base interactions energy: -42.035 where: short stacking energy: -40.874 Base-Backbone interact. energy: 0.389 local terms energy: -60.162270 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -95.380720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.380720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.380720 (E_RNA) where: Base-Base interactions energy: -39.972 where: short stacking energy: -39.972 Base-Backbone interact. energy: -0.330 local terms energy: -55.079380 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -7.295 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: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -88.405919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.405919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.405919 (E_RNA) where: Base-Base interactions energy: -37.472 where: short stacking energy: -32.327 Base-Backbone interact. energy: -0.282 local terms energy: -50.651369 where: bonds (distance) C4'-P energy: -10.068 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -84.087032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.087032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.087032 (E_RNA) where: Base-Base interactions energy: -36.837 where: short stacking energy: -35.567 Base-Backbone interact. energy: -0.569 local terms energy: -46.681587 where: bonds (distance) C4'-P energy: -7.022 bonds (distance) P-C4' energy: -6.900 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -88.505193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.505193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.505193 (E_RNA) where: Base-Base interactions energy: -40.315 where: short stacking energy: -39.413 Base-Backbone interact. energy: -0.073 local terms energy: -48.117459 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -1.666 tors. eta vs tors. theta energy: -11.547 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: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -77.167529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.167529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.167529 (E_RNA) where: Base-Base interactions energy: -26.324 where: short stacking energy: -26.324 Base-Backbone interact. energy: -0.738 local terms energy: -50.106332 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -69.023940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.023940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.023940 (E_RNA) where: Base-Base interactions energy: -20.672 where: short stacking energy: -20.620 Base-Backbone interact. energy: -0.036 local terms energy: -48.315616 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -9.748 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -147.504904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.504904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.504904 (E_RNA) where: Base-Base interactions energy: -72.248 where: short stacking energy: -72.248 Base-Backbone interact. energy: -0.034 local terms energy: -75.223049 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -118.877874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.877874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.877874 (E_RNA) where: Base-Base interactions energy: -54.636 where: short stacking energy: -54.636 Base-Backbone interact. energy: 0.237 local terms energy: -64.478944 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -14.498 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: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -106.638605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.638605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.638605 (E_RNA) where: Base-Base interactions energy: -44.965 where: short stacking energy: -44.965 Base-Backbone interact. energy: -0.101 local terms energy: -61.572213 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -7.976 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: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -95.823466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.823466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.823466 (E_RNA) where: Base-Base interactions energy: -41.845 where: short stacking energy: -41.845 Base-Backbone interact. energy: -0.030 local terms energy: -53.948524 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -99.019611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.019611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.019611 (E_RNA) where: Base-Base interactions energy: -39.875 where: short stacking energy: -39.824 Base-Backbone interact. energy: 1.085 local terms energy: -60.229591 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -86.289868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.289868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.289868 (E_RNA) where: Base-Base interactions energy: -34.278 where: short stacking energy: -31.883 Base-Backbone interact. energy: -1.700 local terms energy: -50.311246 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -9.948 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -3.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -85.033610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.033610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.033610 (E_RNA) where: Base-Base interactions energy: -34.593 where: short stacking energy: -29.085 Base-Backbone interact. energy: -0.104 local terms energy: -50.336375 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -9.607 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -75.201275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.201275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.201275 (E_RNA) where: Base-Base interactions energy: -27.198 where: short stacking energy: -25.348 Base-Backbone interact. energy: -0.457 local terms energy: -47.546294 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -76.165352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.165352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.165352 (E_RNA) where: Base-Base interactions energy: -28.724 where: short stacking energy: -28.724 Base-Backbone interact. energy: -0.163 local terms energy: -47.278680 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -64.284180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.284180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.284180 (E_RNA) where: Base-Base interactions energy: -26.918 where: short stacking energy: -26.785 Base-Backbone interact. energy: -0.206 local terms energy: -37.159703 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -2.087 tors. eta vs tors. theta energy: -0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -133.604207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.604207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.604207 (E_RNA) where: Base-Base interactions energy: -63.531 where: short stacking energy: -63.531 Base-Backbone interact. energy: -0.006 local terms energy: -70.067085 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -112.746969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.746969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.746969 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -45.176 Base-Backbone interact. energy: -0.202 local terms energy: -66.624759 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -122.709177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.709177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.709177 (E_RNA) where: Base-Base interactions energy: -58.474 where: short stacking energy: -58.474 Base-Backbone interact. energy: -0.000 local terms energy: -64.235181 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -10.783 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -99.123796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.123796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.123796 (E_RNA) where: Base-Base interactions energy: -39.309 where: short stacking energy: -30.262 Base-Backbone interact. energy: -2.013 local terms energy: -57.802459 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -5.265 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: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -96.957114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.957114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.957114 (E_RNA) where: Base-Base interactions energy: -38.219 where: short stacking energy: -38.219 Base-Backbone interact. energy: -0.614 local terms energy: -58.124328 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -93.076449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.076449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.076449 (E_RNA) where: Base-Base interactions energy: -42.125 where: short stacking energy: -39.641 Base-Backbone interact. energy: 0.572 local terms energy: -51.523506 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -77.171055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.171055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.171055 (E_RNA) where: Base-Base interactions energy: -32.547 where: short stacking energy: -32.547 Base-Backbone interact. energy: -0.166 local terms energy: -44.458028 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -10.553 flat angles C4'-P-C4' energy: -10.450 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -78.342026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.342026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.342026 (E_RNA) where: Base-Base interactions energy: -22.737 where: short stacking energy: -22.737 Base-Backbone interact. energy: -0.084 local terms energy: -55.521470 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -80.562695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.562695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.562695 (E_RNA) where: Base-Base interactions energy: -28.704 where: short stacking energy: -27.052 Base-Backbone interact. energy: -0.178 local terms energy: -51.680637 where: bonds (distance) C4'-P energy: -8.829 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -69.677224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.677224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.677224 (E_RNA) where: Base-Base interactions energy: -21.583 where: short stacking energy: -15.903 Base-Backbone interact. energy: -0.160 local terms energy: -47.934676 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -8.354 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -127.007243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.007243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.007243 (E_RNA) where: Base-Base interactions energy: -57.896 where: short stacking energy: -57.896 Base-Backbone interact. energy: -0.016 local terms energy: -69.095609 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -10.401 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -115.995514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.995514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.995514 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -48.895 Base-Backbone interact. energy: -0.078 local terms energy: -67.022388 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -14.734 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: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -111.678690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.678690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.678690 (E_RNA) where: Base-Base interactions energy: -51.627 where: short stacking energy: -49.568 Base-Backbone interact. energy: -0.212 local terms energy: -59.839285 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -113.147442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.147442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.147442 (E_RNA) where: Base-Base interactions energy: -53.152 where: short stacking energy: -51.859 Base-Backbone interact. energy: -0.001 local terms energy: -59.995374 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -12.438 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: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -97.699638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.699638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.699638 (E_RNA) where: Base-Base interactions energy: -41.856 where: short stacking energy: -39.209 Base-Backbone interact. energy: -0.096 local terms energy: -55.748338 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -95.622144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.622144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.622144 (E_RNA) where: Base-Base interactions energy: -39.318 where: short stacking energy: -39.318 Base-Backbone interact. energy: -0.085 local terms energy: -56.218816 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -83.061642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.061642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.061642 (E_RNA) where: Base-Base interactions energy: -32.896 where: short stacking energy: -32.465 Base-Backbone interact. energy: -0.006 local terms energy: -50.160610 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -4.652 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: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -90.022589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.022589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.022589 (E_RNA) where: Base-Base interactions energy: -34.360 where: short stacking energy: -34.360 Base-Backbone interact. energy: -0.033 local terms energy: -55.629408 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -10.058 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -9.055 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: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -81.376696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.376696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.376696 (E_RNA) where: Base-Base interactions energy: -26.638 where: short stacking energy: -26.638 Base-Backbone interact. energy: -0.092 local terms energy: -54.646773 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -75.835326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.835326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.835326 (E_RNA) where: Base-Base interactions energy: -27.558 where: short stacking energy: -26.947 Base-Backbone interact. energy: -0.018 local terms energy: -48.258932 where: bonds (distance) C4'-P energy: -8.418 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Test-f149921e_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -123.368236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.368236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.368236 (E_RNA) where: Base-Base interactions energy: -55.824 where: short stacking energy: -55.824 Base-Backbone interact. energy: -1.001 local terms energy: -66.543433 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -11.579 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: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -125.949579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.949579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.949579 (E_RNA) where: Base-Base interactions energy: -55.779 where: short stacking energy: -55.779 Base-Backbone interact. energy: -0.001 local terms energy: -70.170277 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -105.929843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.929843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.929843 (E_RNA) where: Base-Base interactions energy: -45.896 where: short stacking energy: -45.896 Base-Backbone interact. energy: -0.001 local terms energy: -60.032838 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -104.005636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.005636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.005636 (E_RNA) where: Base-Base interactions energy: -47.511 where: short stacking energy: -47.511 Base-Backbone interact. energy: -0.013 local terms energy: -56.481449 where: bonds (distance) C4'-P energy: -8.590 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -96.060926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.060926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.060926 (E_RNA) where: Base-Base interactions energy: -36.279 where: short stacking energy: -36.279 Base-Backbone interact. energy: -0.010 local terms energy: -59.772271 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -90.898465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.898465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.898465 (E_RNA) where: Base-Base interactions energy: -36.002 where: short stacking energy: -36.002 Base-Backbone interact. energy: -0.115 local terms energy: -54.781179 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -9.874 flat angles P-C4'-P energy: -10.617 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: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -87.935451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.935451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.935451 (E_RNA) where: Base-Base interactions energy: -31.997 where: short stacking energy: -31.926 Base-Backbone interact. energy: -0.092 local terms energy: -55.846419 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -78.078673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.078673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.078673 (E_RNA) where: Base-Base interactions energy: -27.107 where: short stacking energy: -27.107 Base-Backbone interact. energy: -0.638 local terms energy: -50.333470 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -10.965 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -7.314 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: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -75.529586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.529586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.529586 (E_RNA) where: Base-Base interactions energy: -28.309 where: short stacking energy: -28.309 Base-Backbone interact. energy: -0.001 local terms energy: -47.219747 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -70.091607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.091607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.091607 (E_RNA) where: Base-Base interactions energy: -24.103 where: short stacking energy: -19.814 Base-Backbone interact. energy: -0.511 local terms energy: -45.478189 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -129.770167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.770167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.770167 (E_RNA) where: Base-Base interactions energy: -64.152 where: short stacking energy: -64.152 Base-Backbone interact. energy: -0.051 local terms energy: -65.567119 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -9.157 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -18.100 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: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -116.916732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.916732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.916732 (E_RNA) where: Base-Base interactions energy: -54.030 where: short stacking energy: -54.030 Base-Backbone interact. energy: -0.049 local terms energy: -62.836952 where: bonds (distance) C4'-P energy: -9.513 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -112.300004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.300004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.300004 (E_RNA) where: Base-Base interactions energy: -53.005 where: short stacking energy: -53.005 Base-Backbone interact. energy: -0.014 local terms energy: -59.281303 where: bonds (distance) C4'-P energy: -9.287 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -11.635 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: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -107.547302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.547302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.547302 (E_RNA) where: Base-Base interactions energy: -45.164 where: short stacking energy: -45.164 Base-Backbone interact. energy: -0.000 local terms energy: -62.383381 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -12.222 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: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -100.577238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.577238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.577238 (E_RNA) where: Base-Base interactions energy: -44.223 where: short stacking energy: -42.435 Base-Backbone interact. energy: 0.518 local terms energy: -56.872529 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -5.526 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: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -92.360076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.360076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.360076 (E_RNA) where: Base-Base interactions energy: -33.816 where: short stacking energy: -33.704 Base-Backbone interact. energy: -0.129 local terms energy: -58.415127 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -89.252854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.252854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.252854 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -40.150 Base-Backbone interact. energy: -0.084 local terms energy: -45.301064 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -9.794 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -89.063792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.063792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.063792 (E_RNA) where: Base-Base interactions energy: -34.430 where: short stacking energy: -34.430 Base-Backbone interact. energy: 0.960 local terms energy: -55.592868 where: bonds (distance) C4'-P energy: -9.882 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -82.474830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.474830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.474830 (E_RNA) where: Base-Base interactions energy: -32.975 where: short stacking energy: -30.835 Base-Backbone interact. energy: -0.825 local terms energy: -48.674642 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -4.635 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -63.530142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.530142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.530142 (E_RNA) where: Base-Base interactions energy: -24.681 where: short stacking energy: -22.212 Base-Backbone interact. energy: -0.273 local terms energy: -38.575866 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -9.063 flat angles P-C4'-P energy: -5.928 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -129.201904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.201904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.201904 (E_RNA) where: Base-Base interactions energy: -61.485 where: short stacking energy: -59.420 Base-Backbone interact. energy: -0.001 local terms energy: -67.715396 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -9.251 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: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -115.021275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.021275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.021275 (E_RNA) where: Base-Base interactions energy: -55.022 where: short stacking energy: -50.106 Base-Backbone interact. energy: -0.001 local terms energy: -59.998460 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -10.084 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -116.038760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.038760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.038760 (E_RNA) where: Base-Base interactions energy: -54.142 where: short stacking energy: -54.142 Base-Backbone interact. energy: -0.063 local terms energy: -61.833319 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -15.331 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: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -102.650091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.650091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.650091 (E_RNA) where: Base-Base interactions energy: -43.621 where: short stacking energy: -43.621 Base-Backbone interact. energy: -0.108 local terms energy: -58.920944 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -116.331025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.331025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.331025 (E_RNA) where: Base-Base interactions energy: -53.096 where: short stacking energy: -48.846 Base-Backbone interact. energy: 0.707 local terms energy: -63.942411 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -17.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -90.987543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.987543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.987543 (E_RNA) where: Base-Base interactions energy: -39.621 where: short stacking energy: -39.415 Base-Backbone interact. energy: -1.382 local terms energy: -49.985200 where: bonds (distance) C4'-P energy: -9.312 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -8.992 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: 501 Temperature: 1.200000 Total energy: -87.641004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.641004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.641004 (E_RNA) where: Base-Base interactions energy: -29.927 where: short stacking energy: -29.927 Base-Backbone interact. energy: -0.081 local terms energy: -57.632423 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -5.946 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: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -76.038828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.038828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.038828 (E_RNA) where: Base-Base interactions energy: -34.205 where: short stacking energy: -33.364 Base-Backbone interact. energy: -0.514 local terms energy: -41.320627 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -74.341287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.341287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.341287 (E_RNA) where: Base-Base interactions energy: -28.395 where: short stacking energy: -23.182 Base-Backbone interact. energy: -0.171 local terms energy: -45.775929 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -9.433 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -66.666330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.666330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.666330 (E_RNA) where: Base-Base interactions energy: -19.811 where: short stacking energy: -19.039 Base-Backbone interact. energy: -0.325 local terms energy: -46.530286 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: 0.585 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 21200662 moves confirmed later: 25384433 all moves confirmed: 46585095 percent of confirmed moves: 5.823137 current total energy: -72.977586 recalc. total energy: -72.977586 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 20680087 moves confirmed later: 24559239 all moves confirmed: 45239326 percent of confirmed moves: 5.654916 current total energy: -66.471706 recalc. total energy: -66.471706 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 20904567 moves confirmed later: 24904353 all moves confirmed: 45808920 percent of confirmed moves: 5.726115 current total energy: -56.902316 recalc. total energy: -56.902316 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 21259962 moves confirmed later: 25414384 all moves confirmed: 46674346 percent of confirmed moves: 5.834293 current total energy: -53.882698 recalc. total energy: -53.882698 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 20679861 moves confirmed later: 24586301 all moves confirmed: 45266162 percent of confirmed moves: 5.658270 current total energy: -41.867898 recalc. total energy: -41.867898 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 20995620 moves confirmed later: 25029620 all moves confirmed: 46025240 percent of confirmed moves: 5.753155 current total energy: -46.292967 recalc. total energy: -46.292967 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 20359129 moves confirmed later: 24133533 all moves confirmed: 44492662 percent of confirmed moves: 5.561583 current total energy: -49.376844 recalc. total energy: -49.376844 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 20787001 moves confirmed later: 24695422 all moves confirmed: 45482423 percent of confirmed moves: 5.685303 current total energy: -39.031843 recalc. total energy: -39.031843 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 21298082 moves confirmed later: 25503091 all moves confirmed: 46801173 percent of confirmed moves: 5.850147 current total energy: -39.228899 recalc. total energy: -39.228899 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 20745714 moves confirmed later: 24663223 all moves confirmed: 45408937 percent of confirmed moves: 5.676117 current total energy: -33.768225 recalc. total energy: -33.768225 Time of doing 8000000 iterations: 1491.493 seconds