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/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SLV2_monomer_sequce-60ff8453/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 63 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -368.077870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.077870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.077870 (E_RNA) where: Base-Base interactions energy: -170.364 where: short stacking energy: -154.795 Base-Backbone interact. energy: 1.532 local terms energy: -199.245177 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -380.765519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.765519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.765519 (E_RNA) where: Base-Base interactions energy: -177.995 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.049 local terms energy: -202.721463 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -303.458413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.458413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.458413 (E_RNA) where: Base-Base interactions energy: -121.774 where: short stacking energy: -119.770 Base-Backbone interact. energy: -0.269 local terms energy: -181.415547 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -313.124973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.124973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.124973 (E_RNA) where: Base-Base interactions energy: -154.563 where: short stacking energy: -124.978 Base-Backbone interact. energy: -0.585 local terms energy: -157.977309 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -279.427577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.427577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.427577 (E_RNA) where: Base-Base interactions energy: -131.634 where: short stacking energy: -97.354 Base-Backbone interact. energy: -0.712 local terms energy: -147.081298 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -15.370 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -250.446685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.446685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.446685 (E_RNA) where: Base-Base interactions energy: -88.655 where: short stacking energy: -88.655 Base-Backbone interact. energy: -0.019 local terms energy: -161.773316 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -246.080351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.080351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.080351 (E_RNA) where: Base-Base interactions energy: -2.328 where: short stacking energy: -2.328 Base-Backbone interact. energy: -0.000 local terms energy: -243.752068 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -52.771 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -245.895423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.895423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.895423 (E_RNA) where: Base-Base interactions energy: -2.327 where: short stacking energy: -2.327 Base-Backbone interact. energy: -0.000 local terms energy: -243.568130 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -245.894408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.894408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.894408 (E_RNA) where: Base-Base interactions energy: -2.326 where: short stacking energy: -2.326 Base-Backbone interact. energy: -0.000 local terms energy: -243.568130 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -245.893370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.893370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.893370 (E_RNA) where: Base-Base interactions energy: -2.325 where: short stacking energy: -2.325 Base-Backbone interact. energy: -0.000 local terms energy: -243.568130 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -380.188380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.188380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.188380 (E_RNA) where: Base-Base interactions energy: -185.115 where: short stacking energy: -121.264 Base-Backbone interact. energy: 0.678 local terms energy: -195.751524 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -367.289619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.289619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.289619 (E_RNA) where: Base-Base interactions energy: -182.153 where: short stacking energy: -157.020 Base-Backbone interact. energy: 1.799 local terms energy: -186.935248 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -323.636234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.636234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.636234 (E_RNA) where: Base-Base interactions energy: -143.858 where: short stacking energy: -114.911 Base-Backbone interact. energy: -0.564 local terms energy: -179.213615 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -23.157 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -313.949576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.949576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.949576 (E_RNA) where: Base-Base interactions energy: -144.142 where: short stacking energy: -130.155 Base-Backbone interact. energy: -0.355 local terms energy: -169.452435 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -28.046 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -285.645680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.645680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.645680 (E_RNA) where: Base-Base interactions energy: -129.768 where: short stacking energy: -92.666 Base-Backbone interact. energy: -0.911 local terms energy: -154.967480 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -250.072018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.072018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.072018 (E_RNA) where: Base-Base interactions energy: -105.324 where: short stacking energy: -91.396 Base-Backbone interact. energy: 1.678 local terms energy: -146.426139 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -238.008992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.008992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.008992 (E_RNA) where: Base-Base interactions energy: -125.454 where: short stacking energy: -82.106 Base-Backbone interact. energy: 0.792 local terms energy: -113.347515 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -16.251 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -255.988438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.988438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.988438 (E_RNA) where: Base-Base interactions energy: -118.433 where: short stacking energy: -76.371 Base-Backbone interact. energy: -0.753 local terms energy: -136.802609 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -224.408312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.408312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.408312 (E_RNA) where: Base-Base interactions energy: -85.963 where: short stacking energy: -80.073 Base-Backbone interact. energy: -0.387 local terms energy: -138.058176 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -21.041 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -188.251614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.251614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.251614 (E_RNA) where: Base-Base interactions energy: -65.987 where: short stacking energy: -57.219 Base-Backbone interact. energy: 1.687 local terms energy: -123.951631 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: 6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -384.786494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.786494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.786494 (E_RNA) where: Base-Base interactions energy: -208.660 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.528 local terms energy: -175.598669 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -393.726405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.726405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.726405 (E_RNA) where: Base-Base interactions energy: -222.454 where: short stacking energy: -129.853 Base-Backbone interact. energy: 0.108 local terms energy: -171.380886 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -313.377191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.377191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.377191 (E_RNA) where: Base-Base interactions energy: -137.572 where: short stacking energy: -120.020 Base-Backbone interact. energy: 1.074 local terms energy: -176.878799 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -274.024508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.024508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.024508 (E_RNA) where: Base-Base interactions energy: -121.768 where: short stacking energy: -75.786 Base-Backbone interact. energy: -1.001 local terms energy: -151.254999 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -316.240277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.240277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.240277 (E_RNA) where: Base-Base interactions energy: -170.322 where: short stacking energy: -104.237 Base-Backbone interact. energy: 1.820 local terms energy: -147.738363 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -20.864 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -297.011073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.011073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.011073 (E_RNA) where: Base-Base interactions energy: -137.751 where: short stacking energy: -95.121 Base-Backbone interact. energy: -0.935 local terms energy: -158.324503 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -19.323 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -241.506965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.506965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.506965 (E_RNA) where: Base-Base interactions energy: -98.035 where: short stacking energy: -81.727 Base-Backbone interact. energy: -1.971 local terms energy: -141.500951 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -199.331002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.331002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.331002 (E_RNA) where: Base-Base interactions energy: -83.310 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.204 local terms energy: -115.817244 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -215.398812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.398812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.398812 (E_RNA) where: Base-Base interactions energy: -88.151 where: short stacking energy: -58.148 Base-Backbone interact. energy: -0.568 local terms energy: -126.679960 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -181.835141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.835141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.835141 (E_RNA) where: Base-Base interactions energy: -70.256 where: short stacking energy: -51.308 Base-Backbone interact. energy: 5.038 local terms energy: -116.617094 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -470.386694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.386694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.386694 (E_RNA) where: Base-Base interactions energy: -286.102 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.878 local terms energy: -183.407286 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -35.191 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -421.249199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.249199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.249199 (E_RNA) where: Base-Base interactions energy: -245.031 where: short stacking energy: -131.033 Base-Backbone interact. energy: -0.650 local terms energy: -175.568406 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -357.915149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.915149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.915149 (E_RNA) where: Base-Base interactions energy: -174.946 where: short stacking energy: -135.050 Base-Backbone interact. energy: 0.750 local terms energy: -183.719690 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -34.456 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -380.887051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.887051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.887051 (E_RNA) where: Base-Base interactions energy: -224.493 where: short stacking energy: -104.914 Base-Backbone interact. energy: -0.298 local terms energy: -156.096136 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -10.848 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -294.053587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.053587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.053587 (E_RNA) where: Base-Base interactions energy: -151.468 where: short stacking energy: -116.370 Base-Backbone interact. energy: -1.242 local terms energy: -141.344390 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -293.024405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.024405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.024405 (E_RNA) where: Base-Base interactions energy: -135.774 where: short stacking energy: -84.849 Base-Backbone interact. energy: -0.255 local terms energy: -156.994994 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -225.489541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.489541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.489541 (E_RNA) where: Base-Base interactions energy: -111.406 where: short stacking energy: -71.317 Base-Backbone interact. energy: -0.488 local terms energy: -113.595577 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: 2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -204.541249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.541249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.541249 (E_RNA) where: Base-Base interactions energy: -79.907 where: short stacking energy: -59.269 Base-Backbone interact. energy: -1.335 local terms energy: -123.298881 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -19.196 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -204.754665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.754665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.754665 (E_RNA) where: Base-Base interactions energy: -90.594 where: short stacking energy: -75.436 Base-Backbone interact. energy: 1.031 local terms energy: -115.191400 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -194.644500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.644500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.644500 (E_RNA) where: Base-Base interactions energy: -74.859 where: short stacking energy: -54.522 Base-Backbone interact. energy: -1.318 local terms energy: -118.467574 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: 1.740 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -508.260306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.260306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.260306 (E_RNA) where: Base-Base interactions energy: -319.565 where: short stacking energy: -168.819 Base-Backbone interact. energy: -1.271 local terms energy: -187.423939 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -428.125057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.125057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.125057 (E_RNA) where: Base-Base interactions energy: -242.977 where: short stacking energy: -130.683 Base-Backbone interact. energy: -1.882 local terms energy: -183.266365 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -392.544537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.544537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.544537 (E_RNA) where: Base-Base interactions energy: -224.175 where: short stacking energy: -112.587 Base-Backbone interact. energy: -1.024 local terms energy: -167.345297 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -333.938934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.938934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.938934 (E_RNA) where: Base-Base interactions energy: -163.135 where: short stacking energy: -115.720 Base-Backbone interact. energy: 0.257 local terms energy: -171.061017 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -315.383534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.383534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.383534 (E_RNA) where: Base-Base interactions energy: -165.482 where: short stacking energy: -115.675 Base-Backbone interact. energy: -0.297 local terms energy: -149.604802 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -323.043672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.043672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.043672 (E_RNA) where: Base-Base interactions energy: -176.821 where: short stacking energy: -96.661 Base-Backbone interact. energy: -1.127 local terms energy: -145.095736 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -15.376 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: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -250.617207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617207 (E_RNA) where: Base-Base interactions energy: -109.949 where: short stacking energy: -81.954 Base-Backbone interact. energy: -0.900 local terms energy: -139.768000 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -18.059 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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -206.061258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.061258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.061258 (E_RNA) where: Base-Base interactions energy: -71.620 where: short stacking energy: -52.654 Base-Backbone interact. energy: -0.635 local terms energy: -133.805876 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -199.889098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.889098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.889098 (E_RNA) where: Base-Base interactions energy: -71.795 where: short stacking energy: -61.032 Base-Backbone interact. energy: -0.792 local terms energy: -127.301336 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -16.301 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -221.496720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.496720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.496720 (E_RNA) where: Base-Base interactions energy: -90.279 where: short stacking energy: -55.332 Base-Backbone interact. energy: -1.084 local terms energy: -130.134242 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -485.614122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.614122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.614122 (E_RNA) where: Base-Base interactions energy: -301.541 where: short stacking energy: -163.431 Base-Backbone interact. energy: 1.218 local terms energy: -185.291441 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -486.706924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.706924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.706924 (E_RNA) where: Base-Base interactions energy: -287.996 where: short stacking energy: -153.098 Base-Backbone interact. energy: 0.256 local terms energy: -198.967118 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -397.632585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.632585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.632585 (E_RNA) where: Base-Base interactions energy: -228.776 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.803 local terms energy: -168.052868 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -404.274350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.274350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.274350 (E_RNA) where: Base-Base interactions energy: -238.793 where: short stacking energy: -126.835 Base-Backbone interact. energy: 2.184 local terms energy: -167.665599 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -31.134 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: 7 Temperature: 1.100000 Total energy: -288.717832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.717832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.717832 (E_RNA) where: Base-Base interactions energy: -154.190 where: short stacking energy: -103.829 Base-Backbone interact. energy: -0.183 local terms energy: -134.344336 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -20.162 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: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -294.485517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.485517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.485517 (E_RNA) where: Base-Base interactions energy: -138.979 where: short stacking energy: -95.681 Base-Backbone interact. energy: -0.191 local terms energy: -155.315282 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -14.234 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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -253.467854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.467854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.467854 (E_RNA) where: Base-Base interactions energy: -138.377 where: short stacking energy: -83.365 Base-Backbone interact. energy: 0.586 local terms energy: -115.676806 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -244.170225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.170225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.170225 (E_RNA) where: Base-Base interactions energy: -109.898 where: short stacking energy: -67.054 Base-Backbone interact. energy: -0.171 local terms energy: -134.101442 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -24.190 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -217.801912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.801912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.801912 (E_RNA) where: Base-Base interactions energy: -85.267 where: short stacking energy: -83.884 Base-Backbone interact. energy: -0.215 local terms energy: -132.319984 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -224.509310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.509310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.509310 (E_RNA) where: Base-Base interactions energy: -110.186 where: short stacking energy: -69.274 Base-Backbone interact. energy: 2.289 local terms energy: -116.612613 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -560.594966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.594966 (E_RNA) where: Base-Base interactions energy: -355.484 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.823 local terms energy: -204.288273 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -471.516170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.516170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.516170 (E_RNA) where: Base-Base interactions energy: -287.662 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.192 local terms energy: -183.662743 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -31.507 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -424.830867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.830867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.830867 (E_RNA) where: Base-Base interactions energy: -246.558 where: short stacking energy: -138.583 Base-Backbone interact. energy: -0.298 local terms energy: -177.975101 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -380.639505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.639505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.639505 (E_RNA) where: Base-Base interactions energy: -217.225 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.340 local terms energy: -163.073925 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -333.950278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.950278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.950278 (E_RNA) where: Base-Base interactions energy: -180.536 where: short stacking energy: -115.831 Base-Backbone interact. energy: -0.383 local terms energy: -153.031472 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -284.420900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.420900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.420900 (E_RNA) where: Base-Base interactions energy: -136.301 where: short stacking energy: -116.530 Base-Backbone interact. energy: 0.738 local terms energy: -148.857717 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -218.578111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.578111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.578111 (E_RNA) where: Base-Base interactions energy: -100.621 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.239 local terms energy: -117.718332 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -0.749 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: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -205.316697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.316697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.316697 (E_RNA) where: Base-Base interactions energy: -81.671 where: short stacking energy: -55.770 Base-Backbone interact. energy: 0.309 local terms energy: -123.954783 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: 6.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -205.758105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.758105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.758105 (E_RNA) where: Base-Base interactions energy: -80.878 where: short stacking energy: -78.962 Base-Backbone interact. energy: -0.716 local terms energy: -124.164101 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -196.773718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.773718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.773718 (E_RNA) where: Base-Base interactions energy: -69.979 where: short stacking energy: -65.987 Base-Backbone interact. energy: -0.357 local terms energy: -126.437506 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -13.205 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: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -544.079186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.079186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.079186 (E_RNA) where: Base-Base interactions energy: -352.946 where: short stacking energy: -183.810 Base-Backbone interact. energy: 0.471 local terms energy: -191.603777 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.639 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: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -484.003037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.003037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.003037 (E_RNA) where: Base-Base interactions energy: -313.927 where: short stacking energy: -163.717 Base-Backbone interact. energy: 0.454 local terms energy: -170.530101 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -454.232494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.232494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.232494 (E_RNA) where: Base-Base interactions energy: -272.791 where: short stacking energy: -136.233 Base-Backbone interact. energy: -0.454 local terms energy: -180.987381 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -415.491524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.491524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.491524 (E_RNA) where: Base-Base interactions energy: -247.620 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.959 local terms energy: -166.912187 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -345.441923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.441923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.441923 (E_RNA) where: Base-Base interactions energy: -174.652 where: short stacking energy: -113.197 Base-Backbone interact. energy: -0.747 local terms energy: -170.042671 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -21.816 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: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -278.892377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.892377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.892377 (E_RNA) where: Base-Base interactions energy: -136.243 where: short stacking energy: -99.261 Base-Backbone interact. energy: -0.653 local terms energy: -141.995717 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -281.750112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.750112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.750112 (E_RNA) where: Base-Base interactions energy: -147.207 where: short stacking energy: -100.771 Base-Backbone interact. energy: -0.684 local terms energy: -133.859231 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -234.984823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.984823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.984823 (E_RNA) where: Base-Base interactions energy: -99.616 where: short stacking energy: -72.891 Base-Backbone interact. energy: -1.096 local terms energy: -134.272864 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -195.405149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.405149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.405149 (E_RNA) where: Base-Base interactions energy: -56.743 where: short stacking energy: -43.279 Base-Backbone interact. energy: 2.616 local terms energy: -141.278430 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -179.923108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.923108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.923108 (E_RNA) where: Base-Base interactions energy: -63.113 where: short stacking energy: -56.423 Base-Backbone interact. energy: -1.189 local terms energy: -115.620607 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: 3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -557.624323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.624323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.624323 (E_RNA) where: Base-Base interactions energy: -342.327 where: short stacking energy: -178.723 Base-Backbone interact. energy: -0.320 local terms energy: -214.976883 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -506.209145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.209145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.209145 (E_RNA) where: Base-Base interactions energy: -318.725 where: short stacking energy: -158.678 Base-Backbone interact. energy: 0.671 local terms energy: -188.154953 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -465.679870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.679870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.679870 (E_RNA) where: Base-Base interactions energy: -299.161 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.547 local terms energy: -165.972467 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -396.548429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.548429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.548429 (E_RNA) where: Base-Base interactions energy: -241.725 where: short stacking energy: -133.080 Base-Backbone interact. energy: 0.166 local terms energy: -154.988925 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -363.485591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.485591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.485591 (E_RNA) where: Base-Base interactions energy: -201.995 where: short stacking energy: -119.542 Base-Backbone interact. energy: 0.585 local terms energy: -162.075968 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -253.592390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.592390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.592390 (E_RNA) where: Base-Base interactions energy: -119.031 where: short stacking energy: -85.090 Base-Backbone interact. energy: -0.757 local terms energy: -133.804299 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -19.715 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: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -281.464177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.464177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.464177 (E_RNA) where: Base-Base interactions energy: -125.015 where: short stacking energy: -73.571 Base-Backbone interact. energy: -0.673 local terms energy: -155.776008 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -12.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -208.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.623144 (E_RNA) where: Base-Base interactions energy: -80.236 where: short stacking energy: -72.716 Base-Backbone interact. energy: 0.273 local terms energy: -128.660061 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -227.582159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.582159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.582159 (E_RNA) where: Base-Base interactions energy: -87.791 where: short stacking energy: -66.679 Base-Backbone interact. energy: -0.355 local terms energy: -139.435965 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -13.182 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -210.136944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.136944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.136944 (E_RNA) where: Base-Base interactions energy: -92.239 where: short stacking energy: -58.097 Base-Backbone interact. energy: -0.603 local terms energy: -117.294518 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -552.240227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.240227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.240227 (E_RNA) where: Base-Base interactions energy: -363.910 where: short stacking energy: -178.754 Base-Backbone interact. energy: -1.194 local terms energy: -187.136358 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -41.452 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: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -503.117156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.117156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.117156 (E_RNA) where: Base-Base interactions energy: -313.838 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.278 local terms energy: -189.000845 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -492.070695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.070695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.070695 (E_RNA) where: Base-Base interactions energy: -296.631 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.845 local terms energy: -194.594798 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -397.940389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.940389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.940389 (E_RNA) where: Base-Base interactions energy: -240.154 where: short stacking energy: -137.893 Base-Backbone interact. energy: 0.194 local terms energy: -157.980022 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -419.010053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.010053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.010053 (E_RNA) where: Base-Base interactions energy: -250.544 where: short stacking energy: -124.808 Base-Backbone interact. energy: -1.620 local terms energy: -166.845601 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -24.565 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: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -300.848200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.848200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.848200 (E_RNA) where: Base-Base interactions energy: -148.551 where: short stacking energy: -106.139 Base-Backbone interact. energy: -0.610 local terms energy: -151.687507 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -223.637915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.637915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.637915 (E_RNA) where: Base-Base interactions energy: -79.739 where: short stacking energy: -74.301 Base-Backbone interact. energy: -0.875 local terms energy: -143.023958 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -206.552820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.552820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.552820 (E_RNA) where: Base-Base interactions energy: -72.190 where: short stacking energy: -58.850 Base-Backbone interact. energy: -0.576 local terms energy: -133.786693 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -201.306629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.306629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.306629 (E_RNA) where: Base-Base interactions energy: -66.587 where: short stacking energy: -60.518 Base-Backbone interact. energy: 1.411 local terms energy: -136.130913 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -7.380 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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -240.643667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.643667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.643667 (E_RNA) where: Base-Base interactions energy: -113.811 where: short stacking energy: -67.183 Base-Backbone interact. energy: -0.650 local terms energy: -126.182766 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -542.226307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.226307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.226307 (E_RNA) where: Base-Base interactions energy: -353.303 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.871 local terms energy: -188.051735 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -41.901 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -521.913406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.913406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.913406 (E_RNA) where: Base-Base interactions energy: -336.412 where: short stacking energy: -168.056 Base-Backbone interact. energy: 0.272 local terms energy: -185.773241 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -38.944 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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -505.158516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.158516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.158516 (E_RNA) where: Base-Base interactions energy: -325.744 where: short stacking energy: -143.426 Base-Backbone interact. energy: -1.729 local terms energy: -177.685964 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -379.938290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.938290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.938290 (E_RNA) where: Base-Base interactions energy: -216.106 where: short stacking energy: -111.467 Base-Backbone interact. energy: -1.169 local terms energy: -162.662485 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -397.446723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.446723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.446723 (E_RNA) where: Base-Base interactions energy: -229.155 where: short stacking energy: -115.836 Base-Backbone interact. energy: -1.337 local terms energy: -166.955003 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -336.701004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.701004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.701004 (E_RNA) where: Base-Base interactions energy: -173.718 where: short stacking energy: -101.063 Base-Backbone interact. energy: -0.410 local terms energy: -162.572847 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -27.008 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: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -226.606037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.606037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.606037 (E_RNA) where: Base-Base interactions energy: -74.729 where: short stacking energy: -69.599 Base-Backbone interact. energy: 0.668 local terms energy: -152.544875 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -261.227757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.227757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.227757 (E_RNA) where: Base-Base interactions energy: -127.432 where: short stacking energy: -82.670 Base-Backbone interact. energy: 0.174 local terms energy: -133.969964 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.940 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: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -251.102041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.102041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.102041 (E_RNA) where: Base-Base interactions energy: -127.233 where: short stacking energy: -69.638 Base-Backbone interact. energy: 5.121 local terms energy: -128.989866 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -15.744 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -175.640686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.640686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.640686 (E_RNA) where: Base-Base interactions energy: -50.262 where: short stacking energy: -41.394 Base-Backbone interact. energy: -0.723 local terms energy: -124.655755 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: 8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -560.969554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.969554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.969554 (E_RNA) where: Base-Base interactions energy: -346.848 where: short stacking energy: -170.082 Base-Backbone interact. energy: -1.050 local terms energy: -213.071150 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -557.291411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.291411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.291411 (E_RNA) where: Base-Base interactions energy: -356.453 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.337 local terms energy: -200.501335 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -508.114565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.114565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.114565 (E_RNA) where: Base-Base interactions energy: -326.264 where: short stacking energy: -168.617 Base-Backbone interact. energy: -1.089 local terms energy: -180.761707 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -42.532 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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -449.895899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.895899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.895899 (E_RNA) where: Base-Base interactions energy: -277.425 where: short stacking energy: -154.360 Base-Backbone interact. energy: -1.294 local terms energy: -171.176545 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -38.551 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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -411.954705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.954705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.954705 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -113.654 Base-Backbone interact. energy: -0.298 local terms energy: -162.359675 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -230.117815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.117815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.117815 (E_RNA) where: Base-Base interactions energy: -86.505 where: short stacking energy: -78.713 Base-Backbone interact. energy: -1.102 local terms energy: -142.510614 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -267.124869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.124869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.124869 (E_RNA) where: Base-Base interactions energy: -142.476 where: short stacking energy: -96.310 Base-Backbone interact. energy: 4.406 local terms energy: -129.054781 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.782 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: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -279.934414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.934414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.934414 (E_RNA) where: Base-Base interactions energy: -146.914 where: short stacking energy: -81.621 Base-Backbone interact. energy: -0.533 local terms energy: -132.486940 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -235.350609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.350609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.350609 (E_RNA) where: Base-Base interactions energy: -108.134 where: short stacking energy: -74.492 Base-Backbone interact. energy: -0.603 local terms energy: -126.613718 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -171.971597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.971597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.971597 (E_RNA) where: Base-Base interactions energy: -58.092 where: short stacking energy: -54.905 Base-Backbone interact. energy: 2.524 local terms energy: -116.404241 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: 3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -552.662990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662990 (E_RNA) where: Base-Base interactions energy: -337.051 where: short stacking energy: -182.626 Base-Backbone interact. energy: -1.456 local terms energy: -214.156184 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -49.169 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: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -572.438908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.438908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.438908 (E_RNA) where: Base-Base interactions energy: -373.666 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.569 local terms energy: -198.204593 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -496.463867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.463867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.463867 (E_RNA) where: Base-Base interactions energy: -311.741 where: short stacking energy: -135.691 Base-Backbone interact. energy: -1.540 local terms energy: -183.182014 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -469.082912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.082912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.082912 (E_RNA) where: Base-Base interactions energy: -293.447 where: short stacking energy: -152.878 Base-Backbone interact. energy: -1.360 local terms energy: -174.276135 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -255.781587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.781587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.781587 (E_RNA) where: Base-Base interactions energy: -96.471 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.885 local terms energy: -158.425618 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -14.328 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: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -342.652890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.652890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.652890 (E_RNA) where: Base-Base interactions energy: -187.322 where: short stacking energy: -113.714 Base-Backbone interact. energy: 1.670 local terms energy: -157.001727 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -19.537 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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -321.593259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.593259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.593259 (E_RNA) where: Base-Base interactions energy: -175.159 where: short stacking energy: -93.419 Base-Backbone interact. energy: 1.645 local terms energy: -148.079384 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -231.913970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.913970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.913970 (E_RNA) where: Base-Base interactions energy: -111.538 where: short stacking energy: -71.743 Base-Backbone interact. energy: -0.142 local terms energy: -120.234110 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -228.391362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.391362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.391362 (E_RNA) where: Base-Base interactions energy: -102.889 where: short stacking energy: -58.802 Base-Backbone interact. energy: 2.560 local terms energy: -128.062577 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -185.025195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.025195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.025195 (E_RNA) where: Base-Base interactions energy: -66.362 where: short stacking energy: -54.859 Base-Backbone interact. energy: -0.032 local terms energy: -118.631119 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: 2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -560.716311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.716311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.716311 (E_RNA) where: Base-Base interactions energy: -356.820 where: short stacking energy: -171.722 Base-Backbone interact. energy: -1.349 local terms energy: -202.547669 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -45.975 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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -608.752842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.752842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.752842 (E_RNA) where: Base-Base interactions energy: -398.277 where: short stacking energy: -186.897 Base-Backbone interact. energy: -1.280 local terms energy: -209.196097 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -505.733601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.733601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.733601 (E_RNA) where: Base-Base interactions energy: -329.363 where: short stacking energy: -148.412 Base-Backbone interact. energy: 1.069 local terms energy: -177.439838 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -480.389042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.389042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.389042 (E_RNA) where: Base-Base interactions energy: -303.464 where: short stacking energy: -151.627 Base-Backbone interact. energy: 0.214 local terms energy: -177.139243 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -299.453513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.453513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.453513 (E_RNA) where: Base-Base interactions energy: -131.519 where: short stacking energy: -104.222 Base-Backbone interact. energy: -0.513 local terms energy: -167.420760 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -376.036534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.036534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.036534 (E_RNA) where: Base-Base interactions energy: -212.346 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.557 local terms energy: -163.133959 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -306.173710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.173710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.173710 (E_RNA) where: Base-Base interactions energy: -179.840 where: short stacking energy: -86.510 Base-Backbone interact. energy: -0.467 local terms energy: -125.866290 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -272.718340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.718340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.718340 (E_RNA) where: Base-Base interactions energy: -145.496 where: short stacking energy: -72.816 Base-Backbone interact. energy: -1.273 local terms energy: -125.949307 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -10.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -198.975263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.975263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.975263 (E_RNA) where: Base-Base interactions energy: -65.321 where: short stacking energy: -59.027 Base-Backbone interact. energy: 1.824 local terms energy: -135.478349 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -187.166157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.166157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.166157 (E_RNA) where: Base-Base interactions energy: -58.086 where: short stacking energy: -43.247 Base-Backbone interact. energy: 0.473 local terms energy: -129.552895 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.819 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: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -606.363631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.363631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.363631 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -173.639 Base-Backbone interact. energy: -1.106 local terms energy: -190.847097 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -536.322967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.322967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.322967 (E_RNA) where: Base-Base interactions energy: -330.803 where: short stacking energy: -180.736 Base-Backbone interact. energy: -0.083 local terms energy: -205.437078 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -488.212492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.212492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.212492 (E_RNA) where: Base-Base interactions energy: -317.714 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.234 local terms energy: -170.264066 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -484.627496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.627496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.627496 (E_RNA) where: Base-Base interactions energy: -319.424 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.778 local terms energy: -164.424658 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -312.211083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.211083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.211083 (E_RNA) where: Base-Base interactions energy: -147.950 where: short stacking energy: -92.600 Base-Backbone interact. energy: -0.657 local terms energy: -163.603792 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -359.046281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.046281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.046281 (E_RNA) where: Base-Base interactions energy: -193.194 where: short stacking energy: -102.499 Base-Backbone interact. energy: -1.352 local terms energy: -164.499774 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -23.061 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: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -361.768198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.768198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.768198 (E_RNA) where: Base-Base interactions energy: -221.950 where: short stacking energy: -108.167 Base-Backbone interact. energy: -0.452 local terms energy: -139.365692 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -263.881284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.881284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.881284 (E_RNA) where: Base-Base interactions energy: -124.156 where: short stacking energy: -71.074 Base-Backbone interact. energy: -0.020 local terms energy: -139.704911 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -209.983527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.983527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.983527 (E_RNA) where: Base-Base interactions energy: -82.895 where: short stacking energy: -78.042 Base-Backbone interact. energy: -0.928 local terms energy: -126.159915 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: 7.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -187.990347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.990347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.990347 (E_RNA) where: Base-Base interactions energy: -84.275 where: short stacking energy: -54.775 Base-Backbone interact. energy: -0.937 local terms energy: -102.778613 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -14.797 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: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -597.268840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.268840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.268840 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.309 local terms energy: -195.606873 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -548.137783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.137783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.137783 (E_RNA) where: Base-Base interactions energy: -361.092 where: short stacking energy: -174.518 Base-Backbone interact. energy: -1.389 local terms energy: -185.656327 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -506.937567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.937567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.937567 (E_RNA) where: Base-Base interactions energy: -342.908 where: short stacking energy: -147.555 Base-Backbone interact. energy: 1.121 local terms energy: -165.151393 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -26.744 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -452.449331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.449331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.449331 (E_RNA) where: Base-Base interactions energy: -283.173 where: short stacking energy: -145.427 Base-Backbone interact. energy: -1.134 local terms energy: -168.142690 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -310.212638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.212638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.212638 (E_RNA) where: Base-Base interactions energy: -175.035 where: short stacking energy: -80.850 Base-Backbone interact. energy: -1.569 local terms energy: -133.608672 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -398.054883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.054883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.054883 (E_RNA) where: Base-Base interactions energy: -239.381 where: short stacking energy: -111.071 Base-Backbone interact. energy: -0.653 local terms energy: -158.020243 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -328.453208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.453208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.453208 (E_RNA) where: Base-Base interactions energy: -193.142 where: short stacking energy: -110.151 Base-Backbone interact. energy: -0.692 local terms energy: -134.619285 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -222.332576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.332576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.332576 (E_RNA) where: Base-Base interactions energy: -91.707 where: short stacking energy: -65.460 Base-Backbone interact. energy: -1.997 local terms energy: -128.628365 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -197.199393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.199393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.199393 (E_RNA) where: Base-Base interactions energy: -84.643 where: short stacking energy: -70.782 Base-Backbone interact. energy: 0.987 local terms energy: -113.542900 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -6.936 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -170.303031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.303031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.303031 (E_RNA) where: Base-Base interactions energy: -69.969 where: short stacking energy: -60.457 Base-Backbone interact. energy: 0.818 local terms energy: -101.151406 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: 9.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -617.711443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.711443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.711443 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -184.144 Base-Backbone interact. energy: -1.459 local terms energy: -196.787676 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -576.792208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.792208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792208 (E_RNA) where: Base-Base interactions energy: -377.989 where: short stacking energy: -198.311 Base-Backbone interact. energy: -0.819 local terms energy: -197.984503 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -51.298 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: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -506.310546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.310546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.310546 (E_RNA) where: Base-Base interactions energy: -318.034 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.504 local terms energy: -187.772728 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -449.107194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.107194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.107194 (E_RNA) where: Base-Base interactions energy: -274.960 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.286 local terms energy: -173.861304 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -26.779 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: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -450.375959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.375959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.375959 (E_RNA) where: Base-Base interactions energy: -284.153 where: short stacking energy: -134.506 Base-Backbone interact. energy: -2.443 local terms energy: -163.779816 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -303.021673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.021673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.021673 (E_RNA) where: Base-Base interactions energy: -167.455 where: short stacking energy: -92.587 Base-Backbone interact. energy: 0.998 local terms energy: -136.564360 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -18.567 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: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -317.527423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.527423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.527423 (E_RNA) where: Base-Base interactions energy: -180.467 where: short stacking energy: -91.608 Base-Backbone interact. energy: -1.810 local terms energy: -135.250661 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -11.377 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: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -231.416780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.416780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.416780 (E_RNA) where: Base-Base interactions energy: -108.345 where: short stacking energy: -66.553 Base-Backbone interact. energy: -0.948 local terms energy: -122.124328 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -1.819 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: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -194.862796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.862796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.862796 (E_RNA) where: Base-Base interactions energy: -69.930 where: short stacking energy: -38.375 Base-Backbone interact. energy: -0.254 local terms energy: -124.679224 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: 4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -194.885493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.885493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.885493 (E_RNA) where: Base-Base interactions energy: -72.376 where: short stacking energy: -62.437 Base-Backbone interact. energy: -0.088 local terms energy: -122.421792 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: 2.245 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: 19 Temperature: 0.900000 Total energy: -630.056045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.056045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.056045 (E_RNA) where: Base-Base interactions energy: -418.307 where: short stacking energy: -195.168 Base-Backbone interact. energy: -0.255 local terms energy: -211.493728 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -576.196072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.196072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.196072 (E_RNA) where: Base-Base interactions energy: -379.671 where: short stacking energy: -188.737 Base-Backbone interact. energy: -0.759 local terms energy: -195.766619 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -492.977015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.977015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.977015 (E_RNA) where: Base-Base interactions energy: -318.271 where: short stacking energy: -149.238 Base-Backbone interact. energy: -2.323 local terms energy: -172.382819 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -459.963074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.963074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.963074 (E_RNA) where: Base-Base interactions energy: -296.189 where: short stacking energy: -146.172 Base-Backbone interact. energy: 0.558 local terms energy: -164.331526 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -457.842666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.842666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.842666 (E_RNA) where: Base-Base interactions energy: -281.393 where: short stacking energy: -140.060 Base-Backbone interact. energy: -1.401 local terms energy: -175.049266 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -354.122198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.122198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.122198 (E_RNA) where: Base-Base interactions energy: -193.069 where: short stacking energy: -115.898 Base-Backbone interact. energy: -0.885 local terms energy: -160.168133 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -303.761351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.761351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.761351 (E_RNA) where: Base-Base interactions energy: -150.903 where: short stacking energy: -83.591 Base-Backbone interact. energy: -1.375 local terms energy: -151.482588 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -17.648 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: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -231.837707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.837707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.837707 (E_RNA) where: Base-Base interactions energy: -93.525 where: short stacking energy: -88.143 Base-Backbone interact. energy: -0.573 local terms energy: -137.739894 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -16.098 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: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -215.129059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.129059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.129059 (E_RNA) where: Base-Base interactions energy: -102.505 where: short stacking energy: -61.075 Base-Backbone interact. energy: 0.583 local terms energy: -113.207250 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: 2.943 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: 19 Temperature: 1.350000 Total energy: -199.568043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.568043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.568043 (E_RNA) where: Base-Base interactions energy: -85.754 where: short stacking energy: -59.661 Base-Backbone interact. energy: -0.439 local terms energy: -113.375434 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -17.222 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: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -633.799774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.799774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.799774 (E_RNA) where: Base-Base interactions energy: -410.030 where: short stacking energy: -193.812 Base-Backbone interact. energy: -3.340 local terms energy: -220.429186 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -592.790442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790442 (E_RNA) where: Base-Base interactions energy: -394.204 where: short stacking energy: -189.342 Base-Backbone interact. energy: -0.971 local terms energy: -197.615360 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -498.931715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.931715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.931715 (E_RNA) where: Base-Base interactions energy: -309.143 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.492 local terms energy: -189.296991 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -43.158 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: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -475.275655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.275655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.275655 (E_RNA) where: Base-Base interactions energy: -295.827 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.514 local terms energy: -178.934500 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -38.782 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: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -472.145377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.145377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.145377 (E_RNA) where: Base-Base interactions energy: -304.093 where: short stacking energy: -140.379 Base-Backbone interact. energy: -0.345 local terms energy: -167.707648 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -347.007088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.007088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.007088 (E_RNA) where: Base-Base interactions energy: -188.558 where: short stacking energy: -100.282 Base-Backbone interact. energy: -0.469 local terms energy: -157.980487 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -269.854185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.854185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.854185 (E_RNA) where: Base-Base interactions energy: -123.934 where: short stacking energy: -91.838 Base-Backbone interact. energy: 4.159 local terms energy: -150.080076 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -194.459670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.459670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.459670 (E_RNA) where: Base-Base interactions energy: -70.050 where: short stacking energy: -69.182 Base-Backbone interact. energy: -0.445 local terms energy: -123.964473 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -204.919906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.919906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.919906 (E_RNA) where: Base-Base interactions energy: -85.623 where: short stacking energy: -62.332 Base-Backbone interact. energy: -1.070 local terms energy: -118.226942 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -191.955981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.955981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.955981 (E_RNA) where: Base-Base interactions energy: -69.085 where: short stacking energy: -61.924 Base-Backbone interact. energy: 0.238 local terms energy: -123.108900 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: 1.413 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: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -645.879661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.879661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.879661 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -191.947 Base-Backbone interact. energy: 0.504 local terms energy: -214.282422 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -579.242153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.242153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.242153 (E_RNA) where: Base-Base interactions energy: -378.079 where: short stacking energy: -180.160 Base-Backbone interact. energy: 1.110 local terms energy: -202.273339 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -46.370 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -494.338224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.338224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.338224 (E_RNA) where: Base-Base interactions energy: -309.651 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.923 local terms energy: -183.763563 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -31.469 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -502.260668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.260668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.260668 (E_RNA) where: Base-Base interactions energy: -319.567 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.660 local terms energy: -182.033444 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -427.337042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.337042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.337042 (E_RNA) where: Base-Base interactions energy: -266.326 where: short stacking energy: -130.618 Base-Backbone interact. energy: -2.558 local terms energy: -158.452786 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -368.216771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.216771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.216771 (E_RNA) where: Base-Base interactions energy: -214.392 where: short stacking energy: -120.475 Base-Backbone interact. energy: -1.269 local terms energy: -152.555738 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -256.365234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.365234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.365234 (E_RNA) where: Base-Base interactions energy: -132.928 where: short stacking energy: -64.471 Base-Backbone interact. energy: 0.498 local terms energy: -123.934525 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: 0.377 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -215.621240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.621240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.621240 (E_RNA) where: Base-Base interactions energy: -89.320 where: short stacking energy: -68.225 Base-Backbone interact. energy: -0.507 local terms energy: -125.793487 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -13.095 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: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -223.961128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.961128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.961128 (E_RNA) where: Base-Base interactions energy: -93.763 where: short stacking energy: -59.222 Base-Backbone interact. energy: -0.717 local terms energy: -129.481526 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -186.100350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.100350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.100350 (E_RNA) where: Base-Base interactions energy: -79.104 where: short stacking energy: -74.659 Base-Backbone interact. energy: 1.297 local terms energy: -108.293332 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -653.951822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.951822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.951822 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -181.018 Base-Backbone interact. energy: -2.678 local terms energy: -216.246658 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -582.457410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.457410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.457410 (E_RNA) where: Base-Base interactions energy: -381.209 where: short stacking energy: -171.544 Base-Backbone interact. energy: 0.199 local terms energy: -201.447380 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -561.856860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.856860 (E_RNA) where: Base-Base interactions energy: -368.757 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.993 local terms energy: -192.106304 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -444.218916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.218916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.218916 (E_RNA) where: Base-Base interactions energy: -277.697 where: short stacking energy: -150.176 Base-Backbone interact. energy: 0.337 local terms energy: -166.858761 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -424.408619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.408619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.408619 (E_RNA) where: Base-Base interactions energy: -264.618 where: short stacking energy: -122.827 Base-Backbone interact. energy: -0.836 local terms energy: -158.954952 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -353.266571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.266571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.266571 (E_RNA) where: Base-Base interactions energy: -208.759 where: short stacking energy: -99.302 Base-Backbone interact. energy: -0.486 local terms energy: -144.022080 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -274.182991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.182991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.182991 (E_RNA) where: Base-Base interactions energy: -136.096 where: short stacking energy: -91.470 Base-Backbone interact. energy: 0.845 local terms energy: -138.931597 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -229.411419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.411419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.411419 (E_RNA) where: Base-Base interactions energy: -87.650 where: short stacking energy: -71.114 Base-Backbone interact. energy: -0.756 local terms energy: -141.005859 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -14.548 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: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -198.870378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.870378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.870378 (E_RNA) where: Base-Base interactions energy: -91.418 where: short stacking energy: -65.429 Base-Backbone interact. energy: -0.634 local terms energy: -106.818862 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -173.327144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.327144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.327144 (E_RNA) where: Base-Base interactions energy: -56.373 where: short stacking energy: -42.661 Base-Backbone interact. energy: -0.192 local terms energy: -116.762525 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: 5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -675.116372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.116372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.116372 (E_RNA) where: Base-Base interactions energy: -475.174 where: short stacking energy: -202.560 Base-Backbone interact. energy: 2.630 local terms energy: -202.571740 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -49.667 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -568.371184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.371184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.371184 (E_RNA) where: Base-Base interactions energy: -374.581 where: short stacking energy: -173.059 Base-Backbone interact. energy: -1.370 local terms energy: -192.420360 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -575.020802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.020802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.020802 (E_RNA) where: Base-Base interactions energy: -374.239 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.723 local terms energy: -200.059177 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -497.815045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.815045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.815045 (E_RNA) where: Base-Base interactions energy: -327.010 where: short stacking energy: -138.727 Base-Backbone interact. energy: 0.091 local terms energy: -170.896644 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -429.587646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.587646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.587646 (E_RNA) where: Base-Base interactions energy: -266.783 where: short stacking energy: -135.067 Base-Backbone interact. energy: -0.075 local terms energy: -162.729451 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -359.805559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.805559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.805559 (E_RNA) where: Base-Base interactions energy: -206.619 where: short stacking energy: -106.145 Base-Backbone interact. energy: 1.817 local terms energy: -155.003158 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -287.013952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.013952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.013952 (E_RNA) where: Base-Base interactions energy: -155.272 where: short stacking energy: -85.736 Base-Backbone interact. energy: 3.026 local terms energy: -134.767860 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -226.063042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.063042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.063042 (E_RNA) where: Base-Base interactions energy: -101.283 where: short stacking energy: -77.904 Base-Backbone interact. energy: 2.140 local terms energy: -126.919783 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -1.358 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -212.282165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.282165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.282165 (E_RNA) where: Base-Base interactions energy: -75.367 where: short stacking energy: -72.125 Base-Backbone interact. energy: 0.080 local terms energy: -136.995644 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -175.585474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.585474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.585474 (E_RNA) where: Base-Base interactions energy: -70.643 where: short stacking energy: -34.367 Base-Backbone interact. energy: -1.400 local terms energy: -103.542690 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: 5.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -663.976683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.976683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.976683 (E_RNA) where: Base-Base interactions energy: -457.302 where: short stacking energy: -201.834 Base-Backbone interact. energy: 1.429 local terms energy: -208.103867 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -586.733065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.733065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.733065 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.934 local terms energy: -190.225842 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -549.977014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.977014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.977014 (E_RNA) where: Base-Base interactions energy: -354.513 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.517 local terms energy: -194.946574 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -500.935139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.935139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.935139 (E_RNA) where: Base-Base interactions energy: -333.787 where: short stacking energy: -149.503 Base-Backbone interact. energy: 0.278 local terms energy: -167.425648 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -376.177044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.177044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.177044 (E_RNA) where: Base-Base interactions energy: -227.246 where: short stacking energy: -127.903 Base-Backbone interact. energy: -0.626 local terms energy: -148.304849 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -27.858 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: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -368.661820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.661820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.661820 (E_RNA) where: Base-Base interactions energy: -216.865 where: short stacking energy: -99.744 Base-Backbone interact. energy: -0.778 local terms energy: -151.019615 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -18.874 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: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -242.411738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.411738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.411738 (E_RNA) where: Base-Base interactions energy: -89.515 where: short stacking energy: -69.068 Base-Backbone interact. energy: -0.012 local terms energy: -152.885162 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -6.787 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: 24 Temperature: 1.250000 Total energy: -265.582629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.582629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.582629 (E_RNA) where: Base-Base interactions energy: -144.728 where: short stacking energy: -76.059 Base-Backbone interact. energy: 3.621 local terms energy: -124.475717 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -188.673145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.673145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.673145 (E_RNA) where: Base-Base interactions energy: -51.987 where: short stacking energy: -49.153 Base-Backbone interact. energy: 0.556 local terms energy: -137.242275 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -198.086676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.086676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.086676 (E_RNA) where: Base-Base interactions energy: -67.847 where: short stacking energy: -65.244 Base-Backbone interact. energy: -0.460 local terms energy: -129.779249 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -672.863942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.863942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.863942 (E_RNA) where: Base-Base interactions energy: -467.932 where: short stacking energy: -202.865 Base-Backbone interact. energy: -1.953 local terms energy: -202.978076 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -601.178556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.178556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.178556 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -192.322 Base-Backbone interact. energy: -0.353 local terms energy: -198.558820 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -51.820 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: 25 Temperature: 1.000000 Total energy: -589.212695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.212695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212695 (E_RNA) where: Base-Base interactions energy: -379.483 where: short stacking energy: -174.232 Base-Backbone interact. energy: 0.580 local terms energy: -210.309747 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -510.065386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.065386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.065386 (E_RNA) where: Base-Base interactions energy: -343.313 where: short stacking energy: -146.151 Base-Backbone interact. energy: -1.602 local terms energy: -165.150674 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -402.370880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.370880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.370880 (E_RNA) where: Base-Base interactions energy: -224.210 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.316 local terms energy: -177.845000 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -408.424593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.424593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.424593 (E_RNA) where: Base-Base interactions energy: -250.184 where: short stacking energy: -107.097 Base-Backbone interact. energy: -1.640 local terms energy: -156.600364 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -257.158720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.158720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.158720 (E_RNA) where: Base-Base interactions energy: -124.899 where: short stacking energy: -94.226 Base-Backbone interact. energy: -1.175 local terms energy: -131.084355 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -16.141 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: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -288.498108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.498108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.498108 (E_RNA) where: Base-Base interactions energy: -161.581 where: short stacking energy: -74.252 Base-Backbone interact. energy: -0.490 local terms energy: -126.427492 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -16.164 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: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -201.837847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.837847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.837847 (E_RNA) where: Base-Base interactions energy: -67.213 where: short stacking energy: -55.137 Base-Backbone interact. energy: 2.679 local terms energy: -137.303302 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -0.521 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -173.643480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.643480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.643480 (E_RNA) where: Base-Base interactions energy: -63.059 where: short stacking energy: -54.468 Base-Backbone interact. energy: 1.806 local terms energy: -112.390353 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -17.447 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: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -677.067606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.067606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.067606 (E_RNA) where: Base-Base interactions energy: -471.799 where: short stacking energy: -193.259 Base-Backbone interact. energy: 0.135 local terms energy: -205.403509 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -598.874128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.874128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.874128 (E_RNA) where: Base-Base interactions energy: -394.619 where: short stacking energy: -195.653 Base-Backbone interact. energy: -0.648 local terms energy: -203.606871 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -55.869 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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -565.159690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.159690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.159690 (E_RNA) where: Base-Base interactions energy: -384.073 where: short stacking energy: -178.866 Base-Backbone interact. energy: -0.867 local terms energy: -180.219105 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -475.935076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.935076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.935076 (E_RNA) where: Base-Base interactions energy: -293.740 where: short stacking energy: -142.284 Base-Backbone interact. energy: -1.028 local terms energy: -181.166877 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -447.086581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.086581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.086581 (E_RNA) where: Base-Base interactions energy: -292.338 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.426 local terms energy: -154.322956 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -413.647105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.647105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.647105 (E_RNA) where: Base-Base interactions energy: -248.810 where: short stacking energy: -120.472 Base-Backbone interact. energy: -0.972 local terms energy: -163.865714 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -354.355248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.355248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.355248 (E_RNA) where: Base-Base interactions energy: -218.256 where: short stacking energy: -89.972 Base-Backbone interact. energy: 2.054 local terms energy: -138.153341 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -9.049 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: 26 Temperature: 1.250000 Total energy: -246.930144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.930144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.930144 (E_RNA) where: Base-Base interactions energy: -118.925 where: short stacking energy: -86.718 Base-Backbone interact. energy: 0.949 local terms energy: -128.954588 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.248 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: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -186.962828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.962828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.962828 (E_RNA) where: Base-Base interactions energy: -57.444 where: short stacking energy: -38.750 Base-Backbone interact. energy: -0.130 local terms energy: -129.388277 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -181.081174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.081174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.081174 (E_RNA) where: Base-Base interactions energy: -67.927 where: short stacking energy: -42.035 Base-Backbone interact. energy: -0.661 local terms energy: -112.492318 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: 1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -657.905579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.905579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.905579 (E_RNA) where: Base-Base interactions energy: -453.069 where: short stacking energy: -181.551 Base-Backbone interact. energy: -2.254 local terms energy: -202.581997 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -593.239888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.239888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.239888 (E_RNA) where: Base-Base interactions energy: -393.407 where: short stacking energy: -187.388 Base-Backbone interact. energy: -1.163 local terms energy: -198.669768 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -568.409629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.409629 (E_RNA) where: Base-Base interactions energy: -369.699 where: short stacking energy: -176.153 Base-Backbone interact. energy: -1.278 local terms energy: -197.433112 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -504.397726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.397726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.397726 (E_RNA) where: Base-Base interactions energy: -323.901 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.752 local terms energy: -179.744513 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -432.210116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.210116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.210116 (E_RNA) where: Base-Base interactions energy: -252.528 where: short stacking energy: -144.632 Base-Backbone interact. energy: 0.042 local terms energy: -179.724366 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -443.250759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.250759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.250759 (E_RNA) where: Base-Base interactions energy: -271.072 where: short stacking energy: -134.238 Base-Backbone interact. energy: 1.195 local terms energy: -173.373076 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -373.179301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.179301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.179301 (E_RNA) where: Base-Base interactions energy: -195.904 where: short stacking energy: -112.109 Base-Backbone interact. energy: 2.167 local terms energy: -179.442002 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -206.905420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.905420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.905420 (E_RNA) where: Base-Base interactions energy: -81.892 where: short stacking energy: -76.454 Base-Backbone interact. energy: -0.562 local terms energy: -124.451245 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -189.532281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.532281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.532281 (E_RNA) where: Base-Base interactions energy: -69.868 where: short stacking energy: -68.794 Base-Backbone interact. energy: -1.240 local terms energy: -118.424573 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -7.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -175.965810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.965810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.965810 (E_RNA) where: Base-Base interactions energy: -80.108 where: short stacking energy: -46.826 Base-Backbone interact. energy: -0.694 local terms energy: -95.163852 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: 18.108 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: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -653.624840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.624840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.624840 (E_RNA) where: Base-Base interactions energy: -448.083 where: short stacking energy: -185.336 Base-Backbone interact. energy: -0.636 local terms energy: -204.905304 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -626.442060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.442060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.442060 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -188.918 Base-Backbone interact. energy: -0.988 local terms energy: -209.880600 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -56.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -585.457413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.457413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.457413 (E_RNA) where: Base-Base interactions energy: -385.026 where: short stacking energy: -176.654 Base-Backbone interact. energy: -2.252 local terms energy: -198.179499 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -46.346 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: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -491.698047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.698047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.698047 (E_RNA) where: Base-Base interactions energy: -306.497 where: short stacking energy: -138.593 Base-Backbone interact. energy: 1.828 local terms energy: -187.028813 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -431.052877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.052877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.052877 (E_RNA) where: Base-Base interactions energy: -258.775 where: short stacking energy: -126.170 Base-Backbone interact. energy: -1.238 local terms energy: -171.040515 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -415.673178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.673178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.673178 (E_RNA) where: Base-Base interactions energy: -255.629 where: short stacking energy: -120.389 Base-Backbone interact. energy: 1.133 local terms energy: -161.177335 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -22.245 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: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -383.595774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.595774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.595774 (E_RNA) where: Base-Base interactions energy: -215.375 where: short stacking energy: -103.235 Base-Backbone interact. energy: -1.073 local terms energy: -167.148071 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -221.272554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.272554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.272554 (E_RNA) where: Base-Base interactions energy: -98.567 where: short stacking energy: -82.854 Base-Backbone interact. energy: 0.306 local terms energy: -123.011334 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -191.863206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.863206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.863206 (E_RNA) where: Base-Base interactions energy: -61.178 where: short stacking energy: -59.152 Base-Backbone interact. energy: 1.931 local terms energy: -132.616290 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -0.300 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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -177.310093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.310093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.310093 (E_RNA) where: Base-Base interactions energy: -63.877 where: short stacking energy: -52.284 Base-Backbone interact. energy: 0.546 local terms energy: -113.978355 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -8.653 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: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -656.212212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.212212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.212212 (E_RNA) where: Base-Base interactions energy: -465.129 where: short stacking energy: -186.283 Base-Backbone interact. energy: -2.726 local terms energy: -188.356761 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -44.708 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: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -637.615666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.615666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.615666 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -196.587 Base-Backbone interact. energy: -0.213 local terms energy: -198.103820 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -576.017666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.017666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017666 (E_RNA) where: Base-Base interactions energy: -378.147 where: short stacking energy: -175.806 Base-Backbone interact. energy: -1.638 local terms energy: -196.232332 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -511.581441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.581441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.581441 (E_RNA) where: Base-Base interactions energy: -322.738 where: short stacking energy: -145.401 Base-Backbone interact. energy: 1.372 local terms energy: -190.215550 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -31.862 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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -433.485119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.485119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.485119 (E_RNA) where: Base-Base interactions energy: -285.978 where: short stacking energy: -132.545 Base-Backbone interact. energy: 0.298 local terms energy: -147.805463 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -31.854 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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -382.112396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.112396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.112396 (E_RNA) where: Base-Base interactions energy: -232.576 where: short stacking energy: -114.635 Base-Backbone interact. energy: 3.741 local terms energy: -153.278025 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -28.933 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: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -365.958169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.958169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.958169 (E_RNA) where: Base-Base interactions energy: -204.966 where: short stacking energy: -101.962 Base-Backbone interact. energy: -1.253 local terms energy: -159.739850 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -210.627873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.627873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.627873 (E_RNA) where: Base-Base interactions energy: -69.867 where: short stacking energy: -70.188 Base-Backbone interact. energy: -0.959 local terms energy: -139.801779 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -10.207 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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -192.607700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.607700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.607700 (E_RNA) where: Base-Base interactions energy: -75.234 where: short stacking energy: -61.321 Base-Backbone interact. energy: -0.543 local terms energy: -116.830359 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: 6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -173.653920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.653920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.653920 (E_RNA) where: Base-Base interactions energy: -71.442 where: short stacking energy: -57.862 Base-Backbone interact. energy: -0.627 local terms energy: -101.584848 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: 5.174 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: 30 Temperature: 0.900000 Total energy: -663.610361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.610361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.610361 (E_RNA) where: Base-Base interactions energy: -472.297 where: short stacking energy: -185.805 Base-Backbone interact. energy: 0.109 local terms energy: -191.422648 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -45.492 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: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -636.389658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.389658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.389658 (E_RNA) where: Base-Base interactions energy: -440.044 where: short stacking energy: -190.586 Base-Backbone interact. energy: 3.029 local terms energy: -199.374476 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -45.665 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -524.969768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.969768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.969768 (E_RNA) where: Base-Base interactions energy: -353.833 where: short stacking energy: -174.483 Base-Backbone interact. energy: -0.890 local terms energy: -170.246502 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -578.961549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.961549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.961549 (E_RNA) where: Base-Base interactions energy: -389.616 where: short stacking energy: -177.834 Base-Backbone interact. energy: -0.905 local terms energy: -188.439762 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.729 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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -446.032332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.032332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.032332 (E_RNA) where: Base-Base interactions energy: -267.633 where: short stacking energy: -127.780 Base-Backbone interact. energy: -1.478 local terms energy: -176.920692 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -382.432588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.432588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.432588 (E_RNA) where: Base-Base interactions energy: -223.478 where: short stacking energy: -120.012 Base-Backbone interact. energy: -1.257 local terms energy: -157.697783 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -28.099 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: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -345.308463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.308463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.308463 (E_RNA) where: Base-Base interactions energy: -194.162 where: short stacking energy: -110.868 Base-Backbone interact. energy: -0.878 local terms energy: -150.268765 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -215.378740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.378740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.378740 (E_RNA) where: Base-Base interactions energy: -83.758 where: short stacking energy: -69.439 Base-Backbone interact. energy: -1.674 local terms energy: -129.946338 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -226.333400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.333400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.333400 (E_RNA) where: Base-Base interactions energy: -111.736 where: short stacking energy: -73.366 Base-Backbone interact. energy: 1.865 local terms energy: -116.462660 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -183.979392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.979392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.979392 (E_RNA) where: Base-Base interactions energy: -64.165 where: short stacking energy: -43.729 Base-Backbone interact. energy: -0.551 local terms energy: -119.262871 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -669.031186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.031186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.031186 (E_RNA) where: Base-Base interactions energy: -447.618 where: short stacking energy: -195.636 Base-Backbone interact. energy: -1.767 local terms energy: -219.646298 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -637.249865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.249865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.249865 (E_RNA) where: Base-Base interactions energy: -405.994 where: short stacking energy: -201.985 Base-Backbone interact. energy: 1.984 local terms energy: -233.240029 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -57.639 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -529.534761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.534761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.534761 (E_RNA) where: Base-Base interactions energy: -349.259 where: short stacking energy: -179.194 Base-Backbone interact. energy: -0.846 local terms energy: -179.429400 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -497.253026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.253026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.253026 (E_RNA) where: Base-Base interactions energy: -314.978 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.171 local terms energy: -182.103405 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -43.069 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -457.396383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.396383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.396383 (E_RNA) where: Base-Base interactions energy: -284.204 where: short stacking energy: -130.255 Base-Backbone interact. energy: -0.831 local terms energy: -172.361762 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -377.865996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.865996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.865996 (E_RNA) where: Base-Base interactions energy: -212.433 where: short stacking energy: -140.553 Base-Backbone interact. energy: -1.259 local terms energy: -164.174075 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -328.753674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.753674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.753674 (E_RNA) where: Base-Base interactions energy: -187.439 where: short stacking energy: -118.925 Base-Backbone interact. energy: 1.042 local terms energy: -142.356250 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -21.314 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: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -254.683801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.683801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.683801 (E_RNA) where: Base-Base interactions energy: -133.694 where: short stacking energy: -77.291 Base-Backbone interact. energy: -0.963 local terms energy: -120.027612 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -4.176 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -195.109596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.109596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.109596 (E_RNA) where: Base-Base interactions energy: -62.490 where: short stacking energy: -62.297 Base-Backbone interact. energy: -0.179 local terms energy: -132.441295 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -181.222315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.222315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.222315 (E_RNA) where: Base-Base interactions energy: -50.301 where: short stacking energy: -50.228 Base-Backbone interact. energy: -0.067 local terms energy: -130.854901 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -652.798182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.798182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.798182 (E_RNA) where: Base-Base interactions energy: -455.012 where: short stacking energy: -189.940 Base-Backbone interact. energy: -0.174 local terms energy: -197.611404 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -50.792 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -639.542387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.542387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.542387 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -207.664 Base-Backbone interact. energy: -0.052 local terms energy: -213.340878 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -55.228 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -564.790673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.790673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790673 (E_RNA) where: Base-Base interactions energy: -365.388 where: short stacking energy: -163.686 Base-Backbone interact. energy: -1.423 local terms energy: -197.980565 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -502.046486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.046486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.046486 (E_RNA) where: Base-Base interactions energy: -332.728 where: short stacking energy: -155.409 Base-Backbone interact. energy: 3.883 local terms energy: -173.201483 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -442.803179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.803179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.803179 (E_RNA) where: Base-Base interactions energy: -283.940 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.258 local terms energy: -158.605068 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -391.588133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.588133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.588133 (E_RNA) where: Base-Base interactions energy: -237.783 where: short stacking energy: -110.009 Base-Backbone interact. energy: 1.546 local terms energy: -155.351197 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -351.209091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.209091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.209091 (E_RNA) where: Base-Base interactions energy: -204.690 where: short stacking energy: -112.085 Base-Backbone interact. energy: -0.404 local terms energy: -146.115095 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -274.393912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.393912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.393912 (E_RNA) where: Base-Base interactions energy: -123.387 where: short stacking energy: -80.107 Base-Backbone interact. energy: -0.524 local terms energy: -150.482561 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -21.743 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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -225.613755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.613755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.613755 (E_RNA) where: Base-Base interactions energy: -90.816 where: short stacking energy: -64.369 Base-Backbone interact. energy: -0.948 local terms energy: -133.849892 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: 1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -191.324485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.324485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.324485 (E_RNA) where: Base-Base interactions energy: -76.156 where: short stacking energy: -61.517 Base-Backbone interact. energy: -0.541 local terms energy: -114.627164 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -0.857 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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -654.076196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.076196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.076196 (E_RNA) where: Base-Base interactions energy: -455.926 where: short stacking energy: -189.182 Base-Backbone interact. energy: -0.990 local terms energy: -197.160227 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -627.710608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.710608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.710608 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -191.888 Base-Backbone interact. energy: -0.185 local terms energy: -211.422938 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -59.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -562.956549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.956549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.956549 (E_RNA) where: Base-Base interactions energy: -370.321 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.253 local terms energy: -192.382653 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -39.251 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: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -529.637302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.637302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.637302 (E_RNA) where: Base-Base interactions energy: -353.773 where: short stacking energy: -157.881 Base-Backbone interact. energy: -1.593 local terms energy: -174.271068 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -461.348930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.348930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.348930 (E_RNA) where: Base-Base interactions energy: -281.785 where: short stacking energy: -138.269 Base-Backbone interact. energy: -1.665 local terms energy: -177.899512 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -398.663808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.663808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.663808 (E_RNA) where: Base-Base interactions energy: -229.312 where: short stacking energy: -117.492 Base-Backbone interact. energy: -0.736 local terms energy: -168.616067 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -24.442 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: 33 Temperature: 1.200000 Total energy: -329.517102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.517102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.517102 (E_RNA) where: Base-Base interactions energy: -198.976 where: short stacking energy: -107.060 Base-Backbone interact. energy: 0.248 local terms energy: -130.788905 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -19.844 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: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -245.959436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.959436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.959436 (E_RNA) where: Base-Base interactions energy: -115.864 where: short stacking energy: -50.873 Base-Backbone interact. energy: 0.127 local terms energy: -130.222957 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -29.680 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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -252.184740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.184740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.184740 (E_RNA) where: Base-Base interactions energy: -153.658 where: short stacking energy: -91.871 Base-Backbone interact. energy: -0.518 local terms energy: -98.008785 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -6.193 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: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -171.437474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.437474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.437474 (E_RNA) where: Base-Base interactions energy: -70.524 where: short stacking energy: -53.817 Base-Backbone interact. energy: -0.495 local terms energy: -100.418322 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -635.821224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.821224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.821224 (E_RNA) where: Base-Base interactions energy: -414.881 where: short stacking energy: -192.118 Base-Backbone interact. energy: -1.743 local terms energy: -219.196818 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -637.202868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.202868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.202868 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -205.668 Base-Backbone interact. energy: -0.488 local terms energy: -196.155255 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -49.579 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -603.010876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.010876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.010876 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -178.589 Base-Backbone interact. energy: 1.248 local terms energy: -200.446535 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -40.619 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: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -566.193118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.193118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.193118 (E_RNA) where: Base-Base interactions energy: -387.884 where: short stacking energy: -177.876 Base-Backbone interact. energy: 1.120 local terms energy: -179.428939 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -491.707252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.707252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.707252 (E_RNA) where: Base-Base interactions energy: -319.988 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.414 local terms energy: -171.305004 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -453.964148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.964148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.964148 (E_RNA) where: Base-Base interactions energy: -277.630 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.415 local terms energy: -175.919037 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -308.955373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.955373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.955373 (E_RNA) where: Base-Base interactions energy: -172.764 where: short stacking energy: -96.616 Base-Backbone interact. energy: -0.516 local terms energy: -135.675490 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -234.698424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.698424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.698424 (E_RNA) where: Base-Base interactions energy: -123.703 where: short stacking energy: -63.998 Base-Backbone interact. energy: 0.537 local terms energy: -111.531882 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: 1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -268.462124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.462124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.462124 (E_RNA) where: Base-Base interactions energy: -139.749 where: short stacking energy: -78.356 Base-Backbone interact. energy: -0.252 local terms energy: -128.460760 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -183.333570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.333570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.333570 (E_RNA) where: Base-Base interactions energy: -67.967 where: short stacking energy: -46.220 Base-Backbone interact. energy: 3.290 local terms energy: -118.655963 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: 12.702 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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -635.840604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.840604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.840604 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -199.131 Base-Backbone interact. energy: 1.185 local terms energy: -213.958109 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -58.826 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -655.056446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.056446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.056446 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -199.119 Base-Backbone interact. energy: -2.039 local terms energy: -209.698079 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -56.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -579.299977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.299977 (E_RNA) where: Base-Base interactions energy: -390.145 where: short stacking energy: -169.159 Base-Backbone interact. energy: 0.751 local terms energy: -189.906172 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -37.510 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: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -528.485623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.485623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.485623 (E_RNA) where: Base-Base interactions energy: -349.004 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.821 local terms energy: -178.660950 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -29.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -533.238089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.238089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.238089 (E_RNA) where: Base-Base interactions energy: -352.161 where: short stacking energy: -156.262 Base-Backbone interact. energy: -1.663 local terms energy: -179.413742 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -416.349559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.349559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.349559 (E_RNA) where: Base-Base interactions energy: -263.600 where: short stacking energy: -106.803 Base-Backbone interact. energy: 0.702 local terms energy: -153.451746 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -15.385 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: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -310.329674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.329674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.329674 (E_RNA) where: Base-Base interactions energy: -173.854 where: short stacking energy: -78.874 Base-Backbone interact. energy: -0.503 local terms energy: -135.972198 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -16.948 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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -287.273917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.273917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.273917 (E_RNA) where: Base-Base interactions energy: -146.258 where: short stacking energy: -83.511 Base-Backbone interact. energy: -0.809 local terms energy: -140.206781 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -215.382168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.382168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.382168 (E_RNA) where: Base-Base interactions energy: -89.915 where: short stacking energy: -38.684 Base-Backbone interact. energy: -0.473 local terms energy: -124.994360 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -185.355771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.355771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.355771 (E_RNA) where: Base-Base interactions energy: -82.857 where: short stacking energy: -60.115 Base-Backbone interact. energy: -0.220 local terms energy: -102.278014 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.443 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: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -674.659985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.659985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.659985 (E_RNA) where: Base-Base interactions energy: -462.875 where: short stacking energy: -201.059 Base-Backbone interact. energy: -1.481 local terms energy: -210.303602 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -643.002414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.002414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.002414 (E_RNA) where: Base-Base interactions energy: -426.406 where: short stacking energy: -198.822 Base-Backbone interact. energy: -0.407 local terms energy: -216.189411 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -52.127 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -564.283242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.283242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.283242 (E_RNA) where: Base-Base interactions energy: -391.436 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.484 local terms energy: -172.363352 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -550.335648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.335648 (E_RNA) where: Base-Base interactions energy: -371.653 where: short stacking energy: -145.400 Base-Backbone interact. energy: 0.029 local terms energy: -178.710889 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -27.627 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: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -541.971544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.971544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.971544 (E_RNA) where: Base-Base interactions energy: -344.671 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.963 local terms energy: -196.337517 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -412.826067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.826067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.826067 (E_RNA) where: Base-Base interactions energy: -265.949 where: short stacking energy: -123.136 Base-Backbone interact. energy: 0.339 local terms energy: -147.215606 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -314.896425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.896425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.896425 (E_RNA) where: Base-Base interactions energy: -185.483 where: short stacking energy: -101.825 Base-Backbone interact. energy: 2.643 local terms energy: -132.056811 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -217.658488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.658488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.658488 (E_RNA) where: Base-Base interactions energy: -77.881 where: short stacking energy: -71.012 Base-Backbone interact. energy: -0.882 local terms energy: -138.895344 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -198.502107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.502107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.502107 (E_RNA) where: Base-Base interactions energy: -72.079 where: short stacking energy: -63.333 Base-Backbone interact. energy: -0.549 local terms energy: -125.874757 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -7.152 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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -184.027693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.027693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.027693 (E_RNA) where: Base-Base interactions energy: -78.796 where: short stacking energy: -46.509 Base-Backbone interact. energy: -0.313 local terms energy: -104.918156 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: 7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -675.598872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.598872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.598872 (E_RNA) where: Base-Base interactions energy: -455.697 where: short stacking energy: -189.517 Base-Backbone interact. energy: 1.079 local terms energy: -220.980360 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -58.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -623.443853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.443853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.443853 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -186.392 Base-Backbone interact. energy: -0.664 local terms energy: -206.323386 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -571.789399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789399 (E_RNA) where: Base-Base interactions energy: -390.297 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.564 local terms energy: -180.928416 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -39.090 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: 37 Temperature: 1.050000 Total energy: -590.182123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.182123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.182123 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.474 local terms energy: -192.094202 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -37.473 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: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -522.661545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.661545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.661545 (E_RNA) where: Base-Base interactions energy: -345.395 where: short stacking energy: -154.802 Base-Backbone interact. energy: -1.976 local terms energy: -175.289814 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -392.523319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.523319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.523319 (E_RNA) where: Base-Base interactions energy: -235.972 where: short stacking energy: -107.275 Base-Backbone interact. energy: -0.955 local terms energy: -155.596458 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -313.884394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.884394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.884394 (E_RNA) where: Base-Base interactions energy: -186.652 where: short stacking energy: -82.567 Base-Backbone interact. energy: -1.265 local terms energy: -125.967515 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -245.398493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.398493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.398493 (E_RNA) where: Base-Base interactions energy: -89.451 where: short stacking energy: -74.016 Base-Backbone interact. energy: -0.514 local terms energy: -155.433984 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -8.728 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: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -205.483481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.483481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.483481 (E_RNA) where: Base-Base interactions energy: -84.858 where: short stacking energy: -50.840 Base-Backbone interact. energy: -0.086 local terms energy: -120.539757 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -179.850545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.850545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.850545 (E_RNA) where: Base-Base interactions energy: -60.041 where: short stacking energy: -45.874 Base-Backbone interact. energy: -1.010 local terms energy: -118.799424 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: 1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -667.973933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.973933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.973933 (E_RNA) where: Base-Base interactions energy: -456.885 where: short stacking energy: -208.408 Base-Backbone interact. energy: 0.162 local terms energy: -211.251398 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -619.394432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.394432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.394432 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -178.616 Base-Backbone interact. energy: 0.553 local terms energy: -198.567177 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -620.811191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.811191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.811191 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.631 local terms energy: -191.085192 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -41.634 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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -536.712521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.712521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.712521 (E_RNA) where: Base-Base interactions energy: -361.510 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.979 local terms energy: -174.222641 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -520.861694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.861694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.861694 (E_RNA) where: Base-Base interactions energy: -349.447 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.060 local terms energy: -171.354574 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -366.893669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.893669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.893669 (E_RNA) where: Base-Base interactions energy: -218.586 where: short stacking energy: -124.452 Base-Backbone interact. energy: -0.210 local terms energy: -148.097861 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -25.858 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: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -318.497335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.497335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.497335 (E_RNA) where: Base-Base interactions energy: -175.688 where: short stacking energy: -94.100 Base-Backbone interact. energy: 2.105 local terms energy: -144.914637 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -17.843 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: 38 Temperature: 1.250000 Total energy: -225.099749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.099749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.099749 (E_RNA) where: Base-Base interactions energy: -98.198 where: short stacking energy: -71.777 Base-Backbone interact. energy: -1.120 local terms energy: -125.781492 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: 1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -255.011372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.011372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.011372 (E_RNA) where: Base-Base interactions energy: -122.894 where: short stacking energy: -73.052 Base-Backbone interact. energy: 0.462 local terms energy: -132.578930 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -169.114062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.114062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.114062 (E_RNA) where: Base-Base interactions energy: -54.444 where: short stacking energy: -53.961 Base-Backbone interact. energy: -0.625 local terms energy: -114.044429 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -1.819 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: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -660.081577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.081577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.081577 (E_RNA) where: Base-Base interactions energy: -458.332 where: short stacking energy: -192.552 Base-Backbone interact. energy: -2.221 local terms energy: -199.528366 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -626.703729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.703729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.703729 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.865 local terms energy: -188.065385 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -36.857 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: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -604.732450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.732450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732450 (E_RNA) where: Base-Base interactions energy: -404.081 where: short stacking energy: -192.569 Base-Backbone interact. energy: -0.210 local terms energy: -200.441956 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -50.787 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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -548.382784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.382784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.382784 (E_RNA) where: Base-Base interactions energy: -352.077 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.889 local terms energy: -195.417069 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -525.629950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.629950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.629950 (E_RNA) where: Base-Base interactions energy: -338.095 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.558 local terms energy: -186.976736 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -361.884857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.884857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.884857 (E_RNA) where: Base-Base interactions energy: -211.695 where: short stacking energy: -113.954 Base-Backbone interact. energy: -0.777 local terms energy: -149.412862 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -15.374 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: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -341.599538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.599538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.599538 (E_RNA) where: Base-Base interactions energy: -196.980 where: short stacking energy: -86.902 Base-Backbone interact. energy: -0.604 local terms energy: -144.015799 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -265.191036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.191036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.191036 (E_RNA) where: Base-Base interactions energy: -129.241 where: short stacking energy: -92.556 Base-Backbone interact. energy: -0.051 local terms energy: -135.898961 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -293.339816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.339816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.339816 (E_RNA) where: Base-Base interactions energy: -158.061 where: short stacking energy: -72.522 Base-Backbone interact. energy: -0.780 local terms energy: -134.498624 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -16.767 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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -180.115473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.115473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.115473 (E_RNA) where: Base-Base interactions energy: -71.101 where: short stacking energy: -60.015 Base-Backbone interact. energy: 0.432 local terms energy: -109.447202 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -17.924 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: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -670.898500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.898500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.898500 (E_RNA) where: Base-Base interactions energy: -451.868 where: short stacking energy: -201.893 Base-Backbone interact. energy: -1.224 local terms energy: -217.805753 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -53.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -638.669833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.669833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.669833 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -198.243 Base-Backbone interact. energy: -1.201 local terms energy: -204.968536 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -619.793312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.793312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.793312 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -184.176 Base-Backbone interact. energy: -0.262 local terms energy: -215.661128 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -64.316 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -540.500010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.500010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.500010 (E_RNA) where: Base-Base interactions energy: -360.369 where: short stacking energy: -160.310 Base-Backbone interact. energy: 1.097 local terms energy: -181.228107 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -499.618661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.618661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.618661 (E_RNA) where: Base-Base interactions energy: -326.177 where: short stacking energy: -137.749 Base-Backbone interact. energy: 1.780 local terms energy: -175.221548 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -397.928099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.928099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.928099 (E_RNA) where: Base-Base interactions energy: -237.269 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.295 local terms energy: -160.364185 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -26.204 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: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -345.887170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.887170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.887170 (E_RNA) where: Base-Base interactions energy: -197.364 where: short stacking energy: -86.786 Base-Backbone interact. energy: 0.543 local terms energy: -149.065826 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -14.962 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -260.396174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.396174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.396174 (E_RNA) where: Base-Base interactions energy: -133.664 where: short stacking energy: -75.415 Base-Backbone interact. energy: 0.692 local terms energy: -127.424420 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -285.262534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.262534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.262534 (E_RNA) where: Base-Base interactions energy: -147.480 where: short stacking energy: -86.495 Base-Backbone interact. energy: -0.629 local terms energy: -137.153587 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -19.333 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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -204.229045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.229045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.229045 (E_RNA) where: Base-Base interactions energy: -95.921 where: short stacking energy: -49.308 Base-Backbone interact. energy: -1.935 local terms energy: -106.372491 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: 16.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -693.138440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.138440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.138440 (E_RNA) where: Base-Base interactions energy: -482.890 where: short stacking energy: -203.706 Base-Backbone interact. energy: -1.899 local terms energy: -208.348855 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -51.035 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: 41 Temperature: 0.950000 Total energy: -633.404416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.404416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.404416 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -202.300 Base-Backbone interact. energy: -0.711 local terms energy: -210.630882 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -56.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -600.400341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.400341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.400341 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -167.196 Base-Backbone interact. energy: -1.350 local terms energy: -190.426604 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -555.194232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.194232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.194232 (E_RNA) where: Base-Base interactions energy: -360.511 where: short stacking energy: -153.771 Base-Backbone interact. energy: 0.112 local terms energy: -194.794877 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -502.712199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.712199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.712199 (E_RNA) where: Base-Base interactions energy: -318.253 where: short stacking energy: -145.369 Base-Backbone interact. energy: -1.012 local terms energy: -183.447246 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -418.861100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.861100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.861100 (E_RNA) where: Base-Base interactions energy: -258.473 where: short stacking energy: -114.339 Base-Backbone interact. energy: -0.494 local terms energy: -159.894331 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -323.205055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.205055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.205055 (E_RNA) where: Base-Base interactions energy: -173.835 where: short stacking energy: -93.761 Base-Backbone interact. energy: -0.096 local terms energy: -149.274427 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -281.714737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.714737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.714737 (E_RNA) where: Base-Base interactions energy: -153.612 where: short stacking energy: -93.158 Base-Backbone interact. energy: 1.698 local terms energy: -129.800792 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -11.744 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -211.699954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.699954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.699954 (E_RNA) where: Base-Base interactions energy: -78.703 where: short stacking energy: -64.555 Base-Backbone interact. energy: -0.386 local terms energy: -132.611013 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: 5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -185.474596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.474596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.474596 (E_RNA) where: Base-Base interactions energy: -80.064 where: short stacking energy: -68.191 Base-Backbone interact. energy: 1.646 local terms energy: -107.056755 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: 2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -680.566566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.566566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.566566 (E_RNA) where: Base-Base interactions energy: -472.700 where: short stacking energy: -196.774 Base-Backbone interact. energy: -1.135 local terms energy: -206.731473 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -631.485447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.485447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.485447 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -183.782 Base-Backbone interact. energy: 1.885 local terms energy: -216.405826 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -575.937282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.937282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.937282 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -173.037 Base-Backbone interact. energy: -3.096 local terms energy: -194.534954 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -582.331116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.331116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.331116 (E_RNA) where: Base-Base interactions energy: -386.651 where: short stacking energy: -172.977 Base-Backbone interact. energy: -1.110 local terms energy: -194.570927 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -47.523 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: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -499.532461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.532461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.532461 (E_RNA) where: Base-Base interactions energy: -325.714 where: short stacking energy: -154.115 Base-Backbone interact. energy: 2.463 local terms energy: -176.280518 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -406.214083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.214083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.214083 (E_RNA) where: Base-Base interactions energy: -235.993 where: short stacking energy: -115.608 Base-Backbone interact. energy: -0.914 local terms energy: -169.306851 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -355.007214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.007214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.007214 (E_RNA) where: Base-Base interactions energy: -217.818 where: short stacking energy: -107.432 Base-Backbone interact. energy: 4.293 local terms energy: -141.481787 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -308.984008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.984008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.984008 (E_RNA) where: Base-Base interactions energy: -170.167 where: short stacking energy: -94.330 Base-Backbone interact. energy: -0.507 local terms energy: -138.309859 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -13.793 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: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -197.127052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.127052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.127052 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -61.717 Base-Backbone interact. energy: -0.487 local terms energy: -131.139724 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -188.478115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.478115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.478115 (E_RNA) where: Base-Base interactions energy: -71.737 where: short stacking energy: -61.003 Base-Backbone interact. energy: 0.143 local terms energy: -116.883512 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: 3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -669.823659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.823659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.823659 (E_RNA) where: Base-Base interactions energy: -472.561 where: short stacking energy: -190.181 Base-Backbone interact. energy: -1.694 local terms energy: -195.568675 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.051 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -621.202679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.202679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.202679 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -176.118 Base-Backbone interact. energy: -1.296 local terms energy: -193.608160 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -53.498 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -605.935520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.935520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.935520 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -170.779 Base-Backbone interact. energy: -2.169 local terms energy: -181.288647 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -580.480579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.480579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.480579 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -179.736 Base-Backbone interact. energy: -0.971 local terms energy: -175.778640 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -511.273599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.273599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.273599 (E_RNA) where: Base-Base interactions energy: -339.180 where: short stacking energy: -145.753 Base-Backbone interact. energy: 0.210 local terms energy: -172.303813 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -35.207 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: 43 Temperature: 1.150000 Total energy: -429.452716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.452716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.452716 (E_RNA) where: Base-Base interactions energy: -281.994 where: short stacking energy: -136.667 Base-Backbone interact. energy: -1.021 local terms energy: -146.437119 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -27.050 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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -356.502555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.502555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.502555 (E_RNA) where: Base-Base interactions energy: -206.520 where: short stacking energy: -100.308 Base-Backbone interact. energy: 0.151 local terms energy: -150.133305 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -233.976418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.976418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.976418 (E_RNA) where: Base-Base interactions energy: -111.570 where: short stacking energy: -73.998 Base-Backbone interact. energy: 0.012 local terms energy: -122.417988 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -187.504065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.504065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.504065 (E_RNA) where: Base-Base interactions energy: -74.428 where: short stacking energy: -65.276 Base-Backbone interact. energy: 1.114 local terms energy: -114.189882 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: 1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -186.249565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.249565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.249565 (E_RNA) where: Base-Base interactions energy: -64.894 where: short stacking energy: -44.127 Base-Backbone interact. energy: -1.521 local terms energy: -119.833891 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: 6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -661.012087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.012087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.012087 (E_RNA) where: Base-Base interactions energy: -450.631 where: short stacking energy: -211.225 Base-Backbone interact. energy: 0.495 local terms energy: -210.876392 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -663.687957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.687957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.687957 (E_RNA) where: Base-Base interactions energy: -465.778 where: short stacking energy: -187.830 Base-Backbone interact. energy: -0.994 local terms energy: -196.915473 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -50.341 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -615.489594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.489594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.489594 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -181.154 Base-Backbone interact. energy: -0.795 local terms energy: -190.286432 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -582.278338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.278338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.278338 (E_RNA) where: Base-Base interactions energy: -387.755 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.270 local terms energy: -194.252847 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -43.986 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -540.166170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.166170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.166170 (E_RNA) where: Base-Base interactions energy: -353.219 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.889 local terms energy: -186.058081 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -43.240 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: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -394.951983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.951983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.951983 (E_RNA) where: Base-Base interactions energy: -244.677 where: short stacking energy: -114.586 Base-Backbone interact. energy: 0.519 local terms energy: -150.794559 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -337.751921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.751921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.751921 (E_RNA) where: Base-Base interactions energy: -201.252 where: short stacking energy: -101.684 Base-Backbone interact. energy: -1.543 local terms energy: -134.957193 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -264.689074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.689074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.689074 (E_RNA) where: Base-Base interactions energy: -143.033 where: short stacking energy: -76.039 Base-Backbone interact. energy: -0.586 local terms energy: -121.069771 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -185.990419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.990419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.990419 (E_RNA) where: Base-Base interactions energy: -87.320 where: short stacking energy: -68.270 Base-Backbone interact. energy: -0.872 local terms energy: -97.798802 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: 0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -194.991148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.991148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.991148 (E_RNA) where: Base-Base interactions energy: -55.763 where: short stacking energy: -44.450 Base-Backbone interact. energy: -0.990 local terms energy: -138.238402 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -661.716639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.716639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.716639 (E_RNA) where: Base-Base interactions energy: -445.845 where: short stacking energy: -195.548 Base-Backbone interact. energy: -1.500 local terms energy: -214.371688 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -58.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -657.180855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.180855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.180855 (E_RNA) where: Base-Base interactions energy: -466.600 where: short stacking energy: -196.498 Base-Backbone interact. energy: -1.585 local terms energy: -188.995971 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -621.341937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.341937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.341937 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -184.518 Base-Backbone interact. energy: -1.093 local terms energy: -193.918489 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -614.789818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.789818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.789818 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -178.972 Base-Backbone interact. energy: -0.194 local terms energy: -199.125384 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -51.857 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -503.885699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.885699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.885699 (E_RNA) where: Base-Base interactions energy: -332.526 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.606 local terms energy: -170.753057 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -34.003 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: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -377.272207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.272207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.272207 (E_RNA) where: Base-Base interactions energy: -223.412 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.185 local terms energy: -153.675072 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -442.389546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.389546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.389546 (E_RNA) where: Base-Base interactions energy: -266.764 where: short stacking energy: -124.715 Base-Backbone interact. energy: -1.721 local terms energy: -173.904966 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -27.959 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -217.689938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.689938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.689938 (E_RNA) where: Base-Base interactions energy: -106.795 where: short stacking energy: -69.836 Base-Backbone interact. energy: 3.915 local terms energy: -114.809637 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -198.131766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.131766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.131766 (E_RNA) where: Base-Base interactions energy: -68.941 where: short stacking energy: -38.173 Base-Backbone interact. energy: 0.117 local terms energy: -129.307727 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: 5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -179.389130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.389130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.389130 (E_RNA) where: Base-Base interactions energy: -74.347 where: short stacking energy: -50.742 Base-Backbone interact. energy: -0.786 local terms energy: -104.255841 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: 10.649 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: 46 Temperature: 0.900000 Total energy: -674.082100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.082100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.082100 (E_RNA) where: Base-Base interactions energy: -461.519 where: short stacking energy: -190.169 Base-Backbone interact. energy: -1.006 local terms energy: -211.556936 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -52.344 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -643.800911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.800911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.800911 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -185.138 Base-Backbone interact. energy: -0.902 local terms energy: -208.422755 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -54.667 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -652.953163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.953163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.953163 (E_RNA) where: Base-Base interactions energy: -467.160 where: short stacking energy: -191.040 Base-Backbone interact. energy: 1.903 local terms energy: -187.695977 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -52.249 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: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -625.778605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.778605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.778605 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -182.352 Base-Backbone interact. energy: -0.841 local terms energy: -184.933478 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -497.840461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.840461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.840461 (E_RNA) where: Base-Base interactions energy: -329.925 where: short stacking energy: -157.220 Base-Backbone interact. energy: 2.424 local terms energy: -170.339102 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -380.721274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.721274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.721274 (E_RNA) where: Base-Base interactions energy: -214.413 where: short stacking energy: -112.302 Base-Backbone interact. energy: -2.133 local terms energy: -164.174916 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -369.535883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.535883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.535883 (E_RNA) where: Base-Base interactions energy: -229.751 where: short stacking energy: -115.557 Base-Backbone interact. energy: -0.673 local terms energy: -139.112093 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -219.244771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.244771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.244771 (E_RNA) where: Base-Base interactions energy: -100.403 where: short stacking energy: -73.387 Base-Backbone interact. energy: 1.944 local terms energy: -120.785270 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -193.268790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.268790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.268790 (E_RNA) where: Base-Base interactions energy: -83.520 where: short stacking energy: -67.192 Base-Backbone interact. energy: -1.251 local terms energy: -108.498177 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: 10.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -203.265760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.265760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.265760 (E_RNA) where: Base-Base interactions energy: -70.722 where: short stacking energy: -64.560 Base-Backbone interact. energy: -0.498 local terms energy: -132.046452 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -3.984 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: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -688.558835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.558835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.558835 (E_RNA) where: Base-Base interactions energy: -478.289 where: short stacking energy: -189.637 Base-Backbone interact. energy: -1.455 local terms energy: -208.814247 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -47.970 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -658.101753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.101753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.101753 (E_RNA) where: Base-Base interactions energy: -450.030 where: short stacking energy: -196.976 Base-Backbone interact. energy: -1.270 local terms energy: -206.802100 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -57.225 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -625.863889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.863889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.863889 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -189.446 Base-Backbone interact. energy: -2.170 local terms energy: -197.166573 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -647.201673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.201673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.201673 (E_RNA) where: Base-Base interactions energy: -454.208 where: short stacking energy: -195.264 Base-Backbone interact. energy: -0.892 local terms energy: -192.101666 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -52.621 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: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -488.311315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.311315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.311315 (E_RNA) where: Base-Base interactions energy: -304.244 where: short stacking energy: -154.338 Base-Backbone interact. energy: 0.114 local terms energy: -184.181366 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -430.183486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.183486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.183486 (E_RNA) where: Base-Base interactions energy: -265.867 where: short stacking energy: -136.424 Base-Backbone interact. energy: -0.604 local terms energy: -163.712745 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -31.164 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: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -331.044530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.044530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.044530 (E_RNA) where: Base-Base interactions energy: -158.254 where: short stacking energy: -86.519 Base-Backbone interact. energy: -0.512 local terms energy: -172.278214 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -204.608770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.608770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.608770 (E_RNA) where: Base-Base interactions energy: -74.254 where: short stacking energy: -70.769 Base-Backbone interact. energy: -0.855 local terms energy: -129.499643 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -15.717 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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -248.360821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.360821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.360821 (E_RNA) where: Base-Base interactions energy: -126.859 where: short stacking energy: -70.638 Base-Backbone interact. energy: -1.121 local terms energy: -120.380512 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -8.948 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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -170.579532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.579532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.579532 (E_RNA) where: Base-Base interactions energy: -52.724 where: short stacking energy: -52.197 Base-Backbone interact. energy: -0.519 local terms energy: -117.336993 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: 2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -685.763464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.763464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.763464 (E_RNA) where: Base-Base interactions energy: -473.337 where: short stacking energy: -192.352 Base-Backbone interact. energy: -0.622 local terms energy: -211.803760 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -689.676067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.676067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.676067 (E_RNA) where: Base-Base interactions energy: -474.900 where: short stacking energy: -206.649 Base-Backbone interact. energy: 0.808 local terms energy: -215.584320 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -638.320833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.320833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.320833 (E_RNA) where: Base-Base interactions energy: -442.820 where: short stacking energy: -186.868 Base-Backbone interact. energy: -0.175 local terms energy: -195.325253 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -54.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -596.954306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954306 (E_RNA) where: Base-Base interactions energy: -381.953 where: short stacking energy: -191.861 Base-Backbone interact. energy: -0.277 local terms energy: -214.724547 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -56.446 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: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -467.772306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.772306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.772306 (E_RNA) where: Base-Base interactions energy: -292.616 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.634 local terms energy: -174.522091 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -392.587305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.587305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.587305 (E_RNA) where: Base-Base interactions energy: -232.305 where: short stacking energy: -124.269 Base-Backbone interact. energy: -1.534 local terms energy: -158.748055 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -363.139528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.139528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.139528 (E_RNA) where: Base-Base interactions energy: -181.731 where: short stacking energy: -109.435 Base-Backbone interact. energy: -0.271 local terms energy: -181.137625 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -220.426690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.426690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.426690 (E_RNA) where: Base-Base interactions energy: -86.437 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.881 local terms energy: -133.108884 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -238.569138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.569138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.569138 (E_RNA) where: Base-Base interactions energy: -128.365 where: short stacking energy: -78.144 Base-Backbone interact. energy: 5.465 local terms energy: -115.669260 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -181.489959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.489959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.489959 (E_RNA) where: Base-Base interactions energy: -56.986 where: short stacking energy: -54.575 Base-Backbone interact. energy: 1.033 local terms energy: -125.536949 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: 1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -691.183122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.183122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.183122 (E_RNA) where: Base-Base interactions energy: -475.879 where: short stacking energy: -205.047 Base-Backbone interact. energy: -1.127 local terms energy: -214.177052 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -55.283 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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -697.038872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.038872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.038872 (E_RNA) where: Base-Base interactions energy: -478.670 where: short stacking energy: -190.349 Base-Backbone interact. energy: -1.445 local terms energy: -216.923667 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -617.416312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.416312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.416312 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -182.411 Base-Backbone interact. energy: -0.310 local terms energy: -192.509020 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -563.478533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.478533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478533 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -175.691 Base-Backbone interact. energy: 0.034 local terms energy: -183.926197 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -509.420808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.420808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.420808 (E_RNA) where: Base-Base interactions energy: -323.407 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.682 local terms energy: -185.331312 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -429.253410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.253410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.253410 (E_RNA) where: Base-Base interactions energy: -260.694 where: short stacking energy: -132.738 Base-Backbone interact. energy: -2.185 local terms energy: -166.373766 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -336.612678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.612678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.612678 (E_RNA) where: Base-Base interactions energy: -184.127 where: short stacking energy: -106.741 Base-Backbone interact. energy: -0.632 local terms energy: -151.854372 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -258.371719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.371719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.371719 (E_RNA) where: Base-Base interactions energy: -130.415 where: short stacking energy: -71.565 Base-Backbone interact. energy: -0.576 local terms energy: -127.380703 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -195.169223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.169223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.169223 (E_RNA) where: Base-Base interactions energy: -78.266 where: short stacking energy: -66.253 Base-Backbone interact. energy: -0.436 local terms energy: -116.467853 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -1.216 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: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -183.126806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.126806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.126806 (E_RNA) where: Base-Base interactions energy: -70.796 where: short stacking energy: -49.042 Base-Backbone interact. energy: -0.217 local terms energy: -112.113804 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: 5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -699.961465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.961465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.961465 (E_RNA) where: Base-Base interactions energy: -491.459 where: short stacking energy: -203.975 Base-Backbone interact. energy: -0.293 local terms energy: -208.209120 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -672.925823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.925823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.925823 (E_RNA) where: Base-Base interactions energy: -473.920 where: short stacking energy: -185.776 Base-Backbone interact. energy: -1.249 local terms energy: -197.757482 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -48.512 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -617.324698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.324698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.324698 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -188.639 Base-Backbone interact. energy: -0.357 local terms energy: -179.857848 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -43.201 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -524.936306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.936306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.936306 (E_RNA) where: Base-Base interactions energy: -339.696 where: short stacking energy: -145.678 Base-Backbone interact. energy: -1.356 local terms energy: -183.883945 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -37.305 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: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -486.146676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.146676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.146676 (E_RNA) where: Base-Base interactions energy: -306.936 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.125 local terms energy: -179.086512 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -402.150700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.150700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.150700 (E_RNA) where: Base-Base interactions energy: -255.371 where: short stacking energy: -120.440 Base-Backbone interact. energy: -0.693 local terms energy: -146.087667 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -23.856 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: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -368.307219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.307219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.307219 (E_RNA) where: Base-Base interactions energy: -213.771 where: short stacking energy: -114.045 Base-Backbone interact. energy: -1.651 local terms energy: -152.884766 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -257.220508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.220508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.220508 (E_RNA) where: Base-Base interactions energy: -124.200 where: short stacking energy: -72.009 Base-Backbone interact. energy: -1.881 local terms energy: -131.140084 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -20.231 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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -246.180913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.180913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.180913 (E_RNA) where: Base-Base interactions energy: -107.599 where: short stacking energy: -71.742 Base-Backbone interact. energy: -1.533 local terms energy: -137.048558 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -181.643577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.643577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.643577 (E_RNA) where: Base-Base interactions energy: -63.093 where: short stacking energy: -51.810 Base-Backbone interact. energy: -1.386 local terms energy: -117.164929 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -24.857 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: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -698.863720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.863720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.863720 (E_RNA) where: Base-Base interactions energy: -475.599 where: short stacking energy: -201.527 Base-Backbone interact. energy: -0.679 local terms energy: -222.586206 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -58.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -666.084222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.084222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.084222 (E_RNA) where: Base-Base interactions energy: -453.016 where: short stacking energy: -184.624 Base-Backbone interact. energy: -0.868 local terms energy: -212.199500 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -637.054050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.054050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.054050 (E_RNA) where: Base-Base interactions energy: -433.199 where: short stacking energy: -188.429 Base-Backbone interact. energy: 0.129 local terms energy: -203.984465 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -591.947892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.947892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.947892 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -185.081 Base-Backbone interact. energy: -0.121 local terms energy: -193.516992 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -57.438 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: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -522.219410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.219410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.219410 (E_RNA) where: Base-Base interactions energy: -354.877 where: short stacking energy: -170.724 Base-Backbone interact. energy: 0.188 local terms energy: -167.529855 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -372.508687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.508687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.508687 (E_RNA) where: Base-Base interactions energy: -210.093 where: short stacking energy: -115.612 Base-Backbone interact. energy: -1.865 local terms energy: -160.551147 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -364.109962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.109962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.109962 (E_RNA) where: Base-Base interactions energy: -239.289 where: short stacking energy: -109.702 Base-Backbone interact. energy: 0.367 local terms energy: -125.187896 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -261.472711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.472711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.472711 (E_RNA) where: Base-Base interactions energy: -145.290 where: short stacking energy: -80.261 Base-Backbone interact. energy: -0.419 local terms energy: -115.763613 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -195.667208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.667208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.667208 (E_RNA) where: Base-Base interactions energy: -71.275 where: short stacking energy: -51.795 Base-Backbone interact. energy: -1.269 local terms energy: -123.123724 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: 1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -173.546597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.546597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.546597 (E_RNA) where: Base-Base interactions energy: -55.944 where: short stacking energy: -46.760 Base-Backbone interact. energy: -0.568 local terms energy: -117.034871 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -17.857 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: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -704.288925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.288925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.288925 (E_RNA) where: Base-Base interactions energy: -482.626 where: short stacking energy: -211.790 Base-Backbone interact. energy: 0.364 local terms energy: -222.027719 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -59.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -662.544241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.544241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.544241 (E_RNA) where: Base-Base interactions energy: -452.816 where: short stacking energy: -185.561 Base-Backbone interact. energy: -0.910 local terms energy: -208.817875 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -624.868677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.868677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.868677 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -211.697 Base-Backbone interact. energy: 0.227 local terms energy: -213.018835 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -57.631 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: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -618.671281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.671281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.671281 (E_RNA) where: Base-Base interactions energy: -417.891 where: short stacking energy: -175.657 Base-Backbone interact. energy: -0.693 local terms energy: -200.087137 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -520.577334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.577334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.577334 (E_RNA) where: Base-Base interactions energy: -348.002 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.098 local terms energy: -172.476997 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -37.191 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: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -369.324397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.324397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.324397 (E_RNA) where: Base-Base interactions energy: -216.580 where: short stacking energy: -117.326 Base-Backbone interact. energy: -0.777 local terms energy: -151.967028 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -22.812 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: 52 Temperature: 1.200000 Total energy: -368.985628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.985628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.985628 (E_RNA) where: Base-Base interactions energy: -244.248 where: short stacking energy: -107.473 Base-Backbone interact. energy: 2.704 local terms energy: -127.441678 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -267.171056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.171056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.171056 (E_RNA) where: Base-Base interactions energy: -127.878 where: short stacking energy: -77.967 Base-Backbone interact. energy: -1.425 local terms energy: -137.867822 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -209.192005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.192005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.192005 (E_RNA) where: Base-Base interactions energy: -83.481 where: short stacking energy: -70.299 Base-Backbone interact. energy: -0.516 local terms energy: -125.195978 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.381 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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -185.096734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.096734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.096734 (E_RNA) where: Base-Base interactions energy: -78.165 where: short stacking energy: -63.816 Base-Backbone interact. energy: 0.118 local terms energy: -107.049274 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -694.995369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.995369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.995369 (E_RNA) where: Base-Base interactions energy: -473.398 where: short stacking energy: -204.701 Base-Backbone interact. energy: -1.768 local terms energy: -219.829067 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -54.823 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: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -668.792461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.792461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.792461 (E_RNA) where: Base-Base interactions energy: -468.024 where: short stacking energy: -189.231 Base-Backbone interact. energy: 0.741 local terms energy: -201.509166 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -48.650 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: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -623.085096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.085096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.085096 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -193.506 Base-Backbone interact. energy: -0.213 local terms energy: -214.874695 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -59.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -614.570816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.570816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.570816 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -169.391 Base-Backbone interact. energy: -1.264 local terms energy: -182.631745 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -49.648 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: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -509.494903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.494903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.494903 (E_RNA) where: Base-Base interactions energy: -328.040 where: short stacking energy: -158.310 Base-Backbone interact. energy: 0.465 local terms energy: -181.920037 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -39.994 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: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -357.182338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.182338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.182338 (E_RNA) where: Base-Base interactions energy: -197.084 where: short stacking energy: -95.553 Base-Backbone interact. energy: -0.237 local terms energy: -159.861720 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -350.270873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.270873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.270873 (E_RNA) where: Base-Base interactions energy: -204.722 where: short stacking energy: -120.672 Base-Backbone interact. energy: -1.029 local terms energy: -144.520122 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -263.823444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.823444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.823444 (E_RNA) where: Base-Base interactions energy: -125.923 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.439 local terms energy: -137.461928 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -189.953571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.953571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.953571 (E_RNA) where: Base-Base interactions energy: -82.870 where: short stacking energy: -61.908 Base-Backbone interact. energy: -1.191 local terms energy: -105.891772 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -11.734 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: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -181.300634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.300634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.300634 (E_RNA) where: Base-Base interactions energy: -46.753 where: short stacking energy: -39.149 Base-Backbone interact. energy: -1.464 local terms energy: -133.083152 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: 4.067 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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -662.604645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.604645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.604645 (E_RNA) where: Base-Base interactions energy: -452.814 where: short stacking energy: -193.167 Base-Backbone interact. energy: 0.397 local terms energy: -210.188294 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -688.217279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.217279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.217279 (E_RNA) where: Base-Base interactions energy: -478.625 where: short stacking energy: -191.367 Base-Backbone interact. energy: 0.582 local terms energy: -210.174681 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -615.527686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.527686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.527686 (E_RNA) where: Base-Base interactions energy: -416.724 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.828 local terms energy: -197.976364 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -586.160688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.160688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160688 (E_RNA) where: Base-Base interactions energy: -388.800 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.430 local terms energy: -196.930474 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -489.389559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.389559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.389559 (E_RNA) where: Base-Base interactions energy: -303.946 where: short stacking energy: -140.354 Base-Backbone interact. energy: -0.480 local terms energy: -184.963949 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -395.657506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.657506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.657506 (E_RNA) where: Base-Base interactions energy: -237.179 where: short stacking energy: -123.609 Base-Backbone interact. energy: -0.421 local terms energy: -158.057879 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -26.439 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: 54 Temperature: 1.200000 Total energy: -262.537987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.537987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.537987 (E_RNA) where: Base-Base interactions energy: -126.075 where: short stacking energy: -71.335 Base-Backbone interact. energy: -0.076 local terms energy: -136.387237 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -308.478081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.478081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.478081 (E_RNA) where: Base-Base interactions energy: -169.625 where: short stacking energy: -75.608 Base-Backbone interact. energy: -0.564 local terms energy: -138.288832 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -20.109 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: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -203.462652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.462652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.462652 (E_RNA) where: Base-Base interactions energy: -74.440 where: short stacking energy: -62.769 Base-Backbone interact. energy: -0.629 local terms energy: -128.393355 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -189.667825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.667825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.667825 (E_RNA) where: Base-Base interactions energy: -69.719 where: short stacking energy: -46.670 Base-Backbone interact. energy: -0.742 local terms energy: -119.206178 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: 9.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -660.871086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.871086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.871086 (E_RNA) where: Base-Base interactions energy: -463.746 where: short stacking energy: -189.212 Base-Backbone interact. energy: -0.194 local terms energy: -196.931411 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -678.068860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.068860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.068860 (E_RNA) where: Base-Base interactions energy: -469.048 where: short stacking energy: -191.114 Base-Backbone interact. energy: 1.920 local terms energy: -210.940884 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -57.381 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -647.223783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.223783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.223783 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -166.866 Base-Backbone interact. energy: -2.901 local terms energy: -208.753929 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -596.006111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.006111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.006111 (E_RNA) where: Base-Base interactions energy: -393.908 where: short stacking energy: -182.799 Base-Backbone interact. energy: 0.337 local terms energy: -202.435299 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -52.581 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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -517.013553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.013553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.013553 (E_RNA) where: Base-Base interactions energy: -327.750 where: short stacking energy: -145.612 Base-Backbone interact. energy: -0.619 local terms energy: -188.644679 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -349.931469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.931469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.931469 (E_RNA) where: Base-Base interactions energy: -195.879 where: short stacking energy: -101.309 Base-Backbone interact. energy: -0.474 local terms energy: -153.578147 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -13.630 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -296.588755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.588755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.588755 (E_RNA) where: Base-Base interactions energy: -158.319 where: short stacking energy: -85.451 Base-Backbone interact. energy: -1.212 local terms energy: -137.057568 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -12.117 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: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -345.674236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.674236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.674236 (E_RNA) where: Base-Base interactions energy: -185.322 where: short stacking energy: -94.181 Base-Backbone interact. energy: -1.147 local terms energy: -159.205435 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -212.854363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.854363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.854363 (E_RNA) where: Base-Base interactions energy: -80.403 where: short stacking energy: -70.271 Base-Backbone interact. energy: -0.219 local terms energy: -132.232295 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -191.706987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.706987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.706987 (E_RNA) where: Base-Base interactions energy: -79.786 where: short stacking energy: -76.273 Base-Backbone interact. energy: 2.152 local terms energy: -114.073343 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -1.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -690.493571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.493571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.493571 (E_RNA) where: Base-Base interactions energy: -477.962 where: short stacking energy: -205.385 Base-Backbone interact. energy: -0.719 local terms energy: -211.812463 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -639.923475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.923475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.923475 (E_RNA) where: Base-Base interactions energy: -439.584 where: short stacking energy: -189.718 Base-Backbone interact. energy: 2.392 local terms energy: -202.731297 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -617.862002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.862002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.862002 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -167.469 Base-Backbone interact. energy: -1.913 local terms energy: -183.971028 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -40.611 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: 56 Temperature: 1.050000 Total energy: -579.541298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.541298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541298 (E_RNA) where: Base-Base interactions energy: -371.550 where: short stacking energy: -174.567 Base-Backbone interact. energy: -0.398 local terms energy: -207.593003 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -522.936613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.936613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.936613 (E_RNA) where: Base-Base interactions energy: -336.513 where: short stacking energy: -156.595 Base-Backbone interact. energy: 1.822 local terms energy: -188.246071 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -353.874843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.874843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.874843 (E_RNA) where: Base-Base interactions energy: -204.053 where: short stacking energy: -111.727 Base-Backbone interact. energy: -0.451 local terms energy: -149.370906 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -15.991 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: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -320.188735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.188735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.188735 (E_RNA) where: Base-Base interactions energy: -183.489 where: short stacking energy: -79.520 Base-Backbone interact. energy: 1.074 local terms energy: -137.773543 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -228.354203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.354203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.354203 (E_RNA) where: Base-Base interactions energy: -99.661 where: short stacking energy: -64.121 Base-Backbone interact. energy: 1.200 local terms energy: -129.893064 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -12.248 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: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -204.054870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.054870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.054870 (E_RNA) where: Base-Base interactions energy: -86.251 where: short stacking energy: -60.865 Base-Backbone interact. energy: -0.254 local terms energy: -117.549305 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.241 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: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -184.807221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.807221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.807221 (E_RNA) where: Base-Base interactions energy: -68.421 where: short stacking energy: -48.313 Base-Backbone interact. energy: 1.691 local terms energy: -118.076997 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -30.070 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: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -704.620274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.620274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.620274 (E_RNA) where: Base-Base interactions energy: -482.701 where: short stacking energy: -203.087 Base-Backbone interact. energy: 0.476 local terms energy: -222.395780 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -650.364435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.364435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.364435 (E_RNA) where: Base-Base interactions energy: -450.464 where: short stacking energy: -194.516 Base-Backbone interact. energy: -0.043 local terms energy: -199.857406 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -617.608355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.608355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.608355 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -177.709 Base-Backbone interact. energy: 0.216 local terms energy: -186.381472 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -590.203509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.203509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.203509 (E_RNA) where: Base-Base interactions energy: -372.274 where: short stacking energy: -185.856 Base-Backbone interact. energy: -0.444 local terms energy: -217.485755 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -527.192232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.192232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.192232 (E_RNA) where: Base-Base interactions energy: -333.396 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.914 local terms energy: -192.882809 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -378.371470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.371470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.371470 (E_RNA) where: Base-Base interactions energy: -222.440 where: short stacking energy: -124.738 Base-Backbone interact. energy: 0.338 local terms energy: -156.269521 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -324.085589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.085589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.085589 (E_RNA) where: Base-Base interactions energy: -172.249 where: short stacking energy: -107.576 Base-Backbone interact. energy: -0.730 local terms energy: -151.107047 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -254.558394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.558394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.558394 (E_RNA) where: Base-Base interactions energy: -123.699 where: short stacking energy: -74.996 Base-Backbone interact. energy: -0.068 local terms energy: -130.791545 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -21.374 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -201.699810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.699810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.699810 (E_RNA) where: Base-Base interactions energy: -82.154 where: short stacking energy: -71.514 Base-Backbone interact. energy: -0.480 local terms energy: -119.065316 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -19.460 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: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -191.005331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.005331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.005331 (E_RNA) where: Base-Base interactions energy: -81.318 where: short stacking energy: -63.954 Base-Backbone interact. energy: -1.747 local terms energy: -107.940291 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -703.707376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.707376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.707376 (E_RNA) where: Base-Base interactions energy: -479.000 where: short stacking energy: -199.300 Base-Backbone interact. energy: -0.977 local terms energy: -223.730289 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -60.251 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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -659.773646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.773646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.773646 (E_RNA) where: Base-Base interactions energy: -463.183 where: short stacking energy: -189.583 Base-Backbone interact. energy: -1.818 local terms energy: -194.773211 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -49.518 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: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -641.988650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.988650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.988650 (E_RNA) where: Base-Base interactions energy: -442.585 where: short stacking energy: -183.566 Base-Backbone interact. energy: -0.879 local terms energy: -198.524515 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -584.494914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.494914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.494914 (E_RNA) where: Base-Base interactions energy: -383.623 where: short stacking energy: -176.066 Base-Backbone interact. energy: -0.787 local terms energy: -200.084489 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -478.654040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.654040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.654040 (E_RNA) where: Base-Base interactions energy: -311.280 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.399 local terms energy: -166.974070 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -365.891707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.891707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.891707 (E_RNA) where: Base-Base interactions energy: -200.001 where: short stacking energy: -116.910 Base-Backbone interact. energy: -0.398 local terms energy: -165.492330 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -25.156 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: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -282.505033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.505033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.505033 (E_RNA) where: Base-Base interactions energy: -149.865 where: short stacking energy: -80.970 Base-Backbone interact. energy: -1.162 local terms energy: -131.477809 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -18.033 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: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -311.787755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.787755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.787755 (E_RNA) where: Base-Base interactions energy: -169.896 where: short stacking energy: -95.210 Base-Backbone interact. energy: -0.645 local terms energy: -141.247039 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -13.815 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -222.547372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.547372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.547372 (E_RNA) where: Base-Base interactions energy: -77.625 where: short stacking energy: -77.331 Base-Backbone interact. energy: -0.515 local terms energy: -144.406807 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -14.208 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: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -182.272312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.272312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.272312 (E_RNA) where: Base-Base interactions energy: -66.552 where: short stacking energy: -55.963 Base-Backbone interact. energy: 1.059 local terms energy: -116.778785 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: 1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -689.968836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.968836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.968836 (E_RNA) where: Base-Base interactions energy: -475.896 where: short stacking energy: -182.716 Base-Backbone interact. energy: -1.663 local terms energy: -212.409758 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -52.515 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: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -666.604418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.604418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.604418 (E_RNA) where: Base-Base interactions energy: -464.951 where: short stacking energy: -191.466 Base-Backbone interact. energy: -1.260 local terms energy: -200.393293 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -663.157609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.157609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.157609 (E_RNA) where: Base-Base interactions energy: -453.518 where: short stacking energy: -197.391 Base-Backbone interact. energy: -0.056 local terms energy: -209.583030 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.091 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: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -587.322222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.322222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.322222 (E_RNA) where: Base-Base interactions energy: -389.873 where: short stacking energy: -189.696 Base-Backbone interact. energy: -0.869 local terms energy: -196.580336 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -53.574 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: 59 Temperature: 1.100000 Total energy: -493.042930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.042930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.042930 (E_RNA) where: Base-Base interactions energy: -303.923 where: short stacking energy: -148.489 Base-Backbone interact. energy: -1.218 local terms energy: -187.901456 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -409.257835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.257835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.257835 (E_RNA) where: Base-Base interactions energy: -248.755 where: short stacking energy: -125.116 Base-Backbone interact. energy: -3.078 local terms energy: -157.424711 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -270.390440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.390440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.390440 (E_RNA) where: Base-Base interactions energy: -116.120 where: short stacking energy: -69.741 Base-Backbone interact. energy: 0.619 local terms energy: -154.889550 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -6.668 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: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -320.972396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.972396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.972396 (E_RNA) where: Base-Base interactions energy: -175.378 where: short stacking energy: -90.137 Base-Backbone interact. energy: -1.643 local terms energy: -143.951937 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -205.566911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.566911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.566911 (E_RNA) where: Base-Base interactions energy: -78.830 where: short stacking energy: -70.878 Base-Backbone interact. energy: -1.848 local terms energy: -124.888205 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -200.655859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.655859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.655859 (E_RNA) where: Base-Base interactions energy: -92.732 where: short stacking energy: -65.124 Base-Backbone interact. energy: 3.857 local terms energy: -111.780885 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -14.249 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: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -697.686651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.686651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.686651 (E_RNA) where: Base-Base interactions energy: -491.952 where: short stacking energy: -200.198 Base-Backbone interact. energy: 1.319 local terms energy: -207.054081 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -659.228099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.228099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.228099 (E_RNA) where: Base-Base interactions energy: -455.262 where: short stacking energy: -187.847 Base-Backbone interact. energy: -0.366 local terms energy: -203.600821 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -640.779927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.779927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.779927 (E_RNA) where: Base-Base interactions energy: -447.721 where: short stacking energy: -188.533 Base-Backbone interact. energy: -1.012 local terms energy: -192.047710 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -592.979300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.979300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.979300 (E_RNA) where: Base-Base interactions energy: -390.936 where: short stacking energy: -187.793 Base-Backbone interact. energy: -0.351 local terms energy: -201.691982 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -478.570518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.570518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.570518 (E_RNA) where: Base-Base interactions energy: -307.754 where: short stacking energy: -144.939 Base-Backbone interact. energy: -0.908 local terms energy: -169.908206 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -378.711400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.711400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.711400 (E_RNA) where: Base-Base interactions energy: -214.937 where: short stacking energy: -112.855 Base-Backbone interact. energy: 0.313 local terms energy: -164.088185 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -356.062163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.062163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.062163 (E_RNA) where: Base-Base interactions energy: -201.376 where: short stacking energy: -116.374 Base-Backbone interact. energy: -0.208 local terms energy: -154.478445 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -250.631700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.631700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.631700 (E_RNA) where: Base-Base interactions energy: -128.385 where: short stacking energy: -76.070 Base-Backbone interact. energy: -0.518 local terms energy: -121.728530 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -199.095325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.095325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.095325 (E_RNA) where: Base-Base interactions energy: -70.806 where: short stacking energy: -63.514 Base-Backbone interact. energy: -0.125 local terms energy: -128.164614 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -183.872107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.872107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.872107 (E_RNA) where: Base-Base interactions energy: -74.053 where: short stacking energy: -55.413 Base-Backbone interact. energy: 1.340 local terms energy: -111.158899 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -0.274 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: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -705.243847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.243847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.243847 (E_RNA) where: Base-Base interactions energy: -492.175 where: short stacking energy: -222.852 Base-Backbone interact. energy: -0.518 local terms energy: -212.550561 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -659.086980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.086980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.086980 (E_RNA) where: Base-Base interactions energy: -460.827 where: short stacking energy: -199.760 Base-Backbone interact. energy: -0.653 local terms energy: -197.606020 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -651.410113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.410113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.410113 (E_RNA) where: Base-Base interactions energy: -465.739 where: short stacking energy: -192.757 Base-Backbone interact. energy: -0.708 local terms energy: -184.963568 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -47.336 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: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -578.389391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.389391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.389391 (E_RNA) where: Base-Base interactions energy: -376.561 where: short stacking energy: -177.534 Base-Backbone interact. energy: -0.446 local terms energy: -201.382154 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -46.013 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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -486.085459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.085459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.085459 (E_RNA) where: Base-Base interactions energy: -311.137 where: short stacking energy: -146.428 Base-Backbone interact. energy: 0.023 local terms energy: -174.971734 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -331.622262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.622262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.622262 (E_RNA) where: Base-Base interactions energy: -199.748 where: short stacking energy: -111.353 Base-Backbone interact. energy: 0.112 local terms energy: -131.986607 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -8.453 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: 61 Temperature: 1.200000 Total energy: -332.123463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.123463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.123463 (E_RNA) where: Base-Base interactions energy: -190.057 where: short stacking energy: -91.353 Base-Backbone interact. energy: -0.808 local terms energy: -141.258695 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -247.221606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.221606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.221606 (E_RNA) where: Base-Base interactions energy: -112.058 where: short stacking energy: -71.836 Base-Backbone interact. energy: 1.086 local terms energy: -136.250581 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -208.971626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.971626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.971626 (E_RNA) where: Base-Base interactions energy: -90.477 where: short stacking energy: -86.243 Base-Backbone interact. energy: -0.386 local terms energy: -118.108976 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -176.728776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.728776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.728776 (E_RNA) where: Base-Base interactions energy: -65.999 where: short stacking energy: -46.113 Base-Backbone interact. energy: -0.864 local terms energy: -109.865972 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: 4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -705.144408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.144408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.144408 (E_RNA) where: Base-Base interactions energy: -493.881 where: short stacking energy: -216.143 Base-Backbone interact. energy: 0.173 local terms energy: -211.436090 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -62.193 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: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -675.693615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.693615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.693615 (E_RNA) where: Base-Base interactions energy: -474.376 where: short stacking energy: -211.561 Base-Backbone interact. energy: -0.517 local terms energy: -200.801457 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -58.066 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: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -648.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.265603 (E_RNA) where: Base-Base interactions energy: -447.997 where: short stacking energy: -193.592 Base-Backbone interact. energy: -0.675 local terms energy: -199.593039 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -602.729166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.729166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.729166 (E_RNA) where: Base-Base interactions energy: -394.298 where: short stacking energy: -187.456 Base-Backbone interact. energy: -0.063 local terms energy: -208.368616 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -505.899978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.899978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.899978 (E_RNA) where: Base-Base interactions energy: -330.407 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.281 local terms energy: -175.211778 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -366.031276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.031276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.031276 (E_RNA) where: Base-Base interactions energy: -222.922 where: short stacking energy: -110.469 Base-Backbone interact. energy: -0.462 local terms energy: -142.646897 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -344.406834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.406834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.406834 (E_RNA) where: Base-Base interactions energy: -199.696 where: short stacking energy: -109.257 Base-Backbone interact. energy: -0.868 local terms energy: -143.842346 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -13.755 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: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -270.311714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.311714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.311714 (E_RNA) where: Base-Base interactions energy: -127.268 where: short stacking energy: -78.535 Base-Backbone interact. energy: 0.276 local terms energy: -143.319187 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -9.626 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: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -212.866315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.866315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.866315 (E_RNA) where: Base-Base interactions energy: -82.937 where: short stacking energy: -64.986 Base-Backbone interact. energy: -0.231 local terms energy: -129.697678 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -194.362658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.362658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.362658 (E_RNA) where: Base-Base interactions energy: -69.376 where: short stacking energy: -57.817 Base-Backbone interact. energy: -0.930 local terms energy: -124.056290 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -21.073 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: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -707.826252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.826252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.826252 (E_RNA) where: Base-Base interactions energy: -490.781 where: short stacking energy: -211.595 Base-Backbone interact. energy: -1.333 local terms energy: -215.712239 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -57.904 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: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -662.375437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.375437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.375437 (E_RNA) where: Base-Base interactions energy: -462.923 where: short stacking energy: -198.986 Base-Backbone interact. energy: -1.488 local terms energy: -197.964486 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -629.877487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.877487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.877487 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -157.031 Base-Backbone interact. energy: -1.053 local terms energy: -212.851927 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -44.246 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: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -601.777445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.777445 (E_RNA) where: Base-Base interactions energy: -379.334 where: short stacking energy: -190.844 Base-Backbone interact. energy: -0.221 local terms energy: -222.221863 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -492.596112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.596112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.596112 (E_RNA) where: Base-Base interactions energy: -307.256 where: short stacking energy: -143.155 Base-Backbone interact. energy: -1.178 local terms energy: -184.162196 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -44.476 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -365.083846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.083846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.083846 (E_RNA) where: Base-Base interactions energy: -220.082 where: short stacking energy: -116.548 Base-Backbone interact. energy: -0.154 local terms energy: -144.847527 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -361.791233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.791233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.791233 (E_RNA) where: Base-Base interactions energy: -202.885 where: short stacking energy: -120.360 Base-Backbone interact. energy: 3.866 local terms energy: -162.772479 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -266.905160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.905160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.905160 (E_RNA) where: Base-Base interactions energy: -135.505 where: short stacking energy: -81.526 Base-Backbone interact. energy: -0.925 local terms energy: -130.475157 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -206.588330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.588330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.588330 (E_RNA) where: Base-Base interactions energy: -78.262 where: short stacking energy: -67.742 Base-Backbone interact. energy: -1.132 local terms energy: -127.195137 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -8.097 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: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -198.121639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.121639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.121639 (E_RNA) where: Base-Base interactions energy: -66.447 where: short stacking energy: -56.167 Base-Backbone interact. energy: -0.624 local terms energy: -131.050044 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -703.883988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.883988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.883988 (E_RNA) where: Base-Base interactions energy: -488.529 where: short stacking energy: -205.470 Base-Backbone interact. energy: -0.718 local terms energy: -214.637185 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -675.764257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.764257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.764257 (E_RNA) where: Base-Base interactions energy: -468.055 where: short stacking energy: -200.161 Base-Backbone interact. energy: 1.472 local terms energy: -209.180992 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -632.135900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.135900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.135900 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -183.353 Base-Backbone interact. energy: -1.004 local terms energy: -199.517836 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -588.755781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.755781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755781 (E_RNA) where: Base-Base interactions energy: -384.073 where: short stacking energy: -183.249 Base-Backbone interact. energy: -0.810 local terms energy: -203.873053 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -478.948654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.948654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.948654 (E_RNA) where: Base-Base interactions energy: -305.198 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.712 local terms energy: -173.037973 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -369.151885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.151885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.151885 (E_RNA) where: Base-Base interactions energy: -214.865 where: short stacking energy: -119.329 Base-Backbone interact. energy: -0.688 local terms energy: -153.598483 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -325.970793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.970793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.970793 (E_RNA) where: Base-Base interactions energy: -196.120 where: short stacking energy: -100.355 Base-Backbone interact. energy: 4.224 local terms energy: -134.074881 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -17.487 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: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -285.747595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.747595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.747595 (E_RNA) where: Base-Base interactions energy: -144.671 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.616 local terms energy: -140.460996 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -196.890229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.890229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.890229 (E_RNA) where: Base-Base interactions energy: -82.933 where: short stacking energy: -59.782 Base-Backbone interact. energy: -0.534 local terms energy: -113.424032 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -11.354 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: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -173.440344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.440344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.440344 (E_RNA) where: Base-Base interactions energy: -64.568 where: short stacking energy: -56.146 Base-Backbone interact. energy: 0.311 local terms energy: -109.183503 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: 0.989 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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -689.112744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.112744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.112744 (E_RNA) where: Base-Base interactions energy: -481.753 where: short stacking energy: -210.694 Base-Backbone interact. energy: -0.009 local terms energy: -207.350640 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -664.909517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.909517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.909517 (E_RNA) where: Base-Base interactions energy: -469.138 where: short stacking energy: -206.185 Base-Backbone interact. energy: -0.662 local terms energy: -195.108904 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -642.132015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.132015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.132015 (E_RNA) where: Base-Base interactions energy: -434.910 where: short stacking energy: -192.257 Base-Backbone interact. energy: -1.295 local terms energy: -205.927448 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -52.098 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: 65 Temperature: 1.050000 Total energy: -506.001241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.001241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.001241 (E_RNA) where: Base-Base interactions energy: -327.675 where: short stacking energy: -152.976 Base-Backbone interact. energy: 0.279 local terms energy: -178.604636 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -556.058165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.058165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.058165 (E_RNA) where: Base-Base interactions energy: -359.973 where: short stacking energy: -165.338 Base-Backbone interact. energy: 0.303 local terms energy: -196.388102 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -43.579 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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -379.961943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.961943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.961943 (E_RNA) where: Base-Base interactions energy: -223.098 where: short stacking energy: -100.095 Base-Backbone interact. energy: 0.367 local terms energy: -157.230842 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -20.971 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: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -339.855715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.855715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.855715 (E_RNA) where: Base-Base interactions energy: -185.266 where: short stacking energy: -96.582 Base-Backbone interact. energy: -0.656 local terms energy: -153.933874 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -312.950057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.950057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.950057 (E_RNA) where: Base-Base interactions energy: -169.725 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.723 local terms energy: -142.501970 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -194.083980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.083980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.083980 (E_RNA) where: Base-Base interactions energy: -70.370 where: short stacking energy: -54.604 Base-Backbone interact. energy: 4.367 local terms energy: -128.080543 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: 6.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -195.909214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.909214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.909214 (E_RNA) where: Base-Base interactions energy: -78.732 where: short stacking energy: -65.083 Base-Backbone interact. energy: 0.041 local terms energy: -117.219105 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -682.715953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.715953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.715953 (E_RNA) where: Base-Base interactions energy: -487.043 where: short stacking energy: -203.417 Base-Backbone interact. energy: 5.774 local terms energy: -201.446962 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -649.441452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.441452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.441452 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -198.218 Base-Backbone interact. energy: 0.914 local terms energy: -213.870055 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -645.708561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.708561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.708561 (E_RNA) where: Base-Base interactions energy: -434.622 where: short stacking energy: -190.679 Base-Backbone interact. energy: -1.516 local terms energy: -209.570889 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -517.923469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.923469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.923469 (E_RNA) where: Base-Base interactions energy: -329.384 where: short stacking energy: -155.906 Base-Backbone interact. energy: -1.829 local terms energy: -186.711013 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -584.401217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.401217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.401217 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -188.698 Base-Backbone interact. energy: -0.108 local terms energy: -208.106993 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -57.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -387.471682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.471682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.471682 (E_RNA) where: Base-Base interactions energy: -208.919 where: short stacking energy: -115.847 Base-Backbone interact. energy: -2.189 local terms energy: -176.362747 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -18.001 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: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -350.132714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.132714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.132714 (E_RNA) where: Base-Base interactions energy: -204.022 where: short stacking energy: -120.576 Base-Backbone interact. energy: -1.057 local terms energy: -145.053573 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -23.393 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: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -291.081428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.081428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.081428 (E_RNA) where: Base-Base interactions energy: -149.617 where: short stacking energy: -101.415 Base-Backbone interact. energy: -0.390 local terms energy: -141.074912 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -192.144889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.144889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.144889 (E_RNA) where: Base-Base interactions energy: -63.001 where: short stacking energy: -47.009 Base-Backbone interact. energy: -0.896 local terms energy: -128.248313 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: 2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -181.198379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.198379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.198379 (E_RNA) where: Base-Base interactions energy: -65.577 where: short stacking energy: -55.124 Base-Backbone interact. energy: -1.341 local terms energy: -114.280079 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: 3.028 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: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -707.813649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.813649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.813649 (E_RNA) where: Base-Base interactions energy: -501.951 where: short stacking energy: -208.763 Base-Backbone interact. energy: 1.027 local terms energy: -206.889954 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -59.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -656.307401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.307401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.307401 (E_RNA) where: Base-Base interactions energy: -462.764 where: short stacking energy: -191.659 Base-Backbone interact. energy: -0.032 local terms energy: -193.511205 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -629.464784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.464784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.464784 (E_RNA) where: Base-Base interactions energy: -435.829 where: short stacking energy: -171.038 Base-Backbone interact. energy: 1.101 local terms energy: -194.737023 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -44.151 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: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -608.976345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.976345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.976345 (E_RNA) where: Base-Base interactions energy: -381.629 where: short stacking energy: -193.284 Base-Backbone interact. energy: -0.107 local terms energy: -227.239785 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -57.647 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: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -494.512474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.512474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.512474 (E_RNA) where: Base-Base interactions energy: -325.398 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.933 local terms energy: -168.181352 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -41.900 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: 67 Temperature: 1.150000 Total energy: -411.034920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.034920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.034920 (E_RNA) where: Base-Base interactions energy: -263.884 where: short stacking energy: -125.310 Base-Backbone interact. energy: 0.573 local terms energy: -147.724012 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -20.478 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -361.680087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.680087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.680087 (E_RNA) where: Base-Base interactions energy: -196.718 where: short stacking energy: -95.093 Base-Backbone interact. energy: -0.354 local terms energy: -164.607303 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -282.250539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.250539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.250539 (E_RNA) where: Base-Base interactions energy: -140.847 where: short stacking energy: -81.318 Base-Backbone interact. energy: -1.252 local terms energy: -140.151179 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.902 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: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -217.714435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.714435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.714435 (E_RNA) where: Base-Base interactions energy: -90.508 where: short stacking energy: -69.151 Base-Backbone interact. energy: 0.146 local terms energy: -127.352183 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -3.839 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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -188.848613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.848613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.848613 (E_RNA) where: Base-Base interactions energy: -63.720 where: short stacking energy: -50.026 Base-Backbone interact. energy: 0.020 local terms energy: -125.148325 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -709.359085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.359085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.359085 (E_RNA) where: Base-Base interactions energy: -504.086 where: short stacking energy: -201.131 Base-Backbone interact. energy: 0.354 local terms energy: -205.627271 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -54.629 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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -663.309532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.309532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.309532 (E_RNA) where: Base-Base interactions energy: -451.405 where: short stacking energy: -189.559 Base-Backbone interact. energy: 0.050 local terms energy: -211.954465 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -637.820519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.820519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.820519 (E_RNA) where: Base-Base interactions energy: -415.998 where: short stacking energy: -187.265 Base-Backbone interact. energy: -0.259 local terms energy: -221.563608 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -57.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -611.432012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.432012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.432012 (E_RNA) where: Base-Base interactions energy: -409.691 where: short stacking energy: -178.180 Base-Backbone interact. energy: -1.447 local terms energy: -200.294252 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -521.401934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.401934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.401934 (E_RNA) where: Base-Base interactions energy: -344.470 where: short stacking energy: -153.751 Base-Backbone interact. energy: -1.269 local terms energy: -175.663056 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -43.761 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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -390.246181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.246181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.246181 (E_RNA) where: Base-Base interactions energy: -231.546 where: short stacking energy: -121.345 Base-Backbone interact. energy: -0.141 local terms energy: -158.560077 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -327.246871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.246871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.246871 (E_RNA) where: Base-Base interactions energy: -181.543 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.547 local terms energy: -145.156823 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -307.241754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.241754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.241754 (E_RNA) where: Base-Base interactions energy: -163.444 where: short stacking energy: -88.232 Base-Backbone interact. energy: -1.741 local terms energy: -142.057284 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -208.864887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.864887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.864887 (E_RNA) where: Base-Base interactions energy: -70.473 where: short stacking energy: -61.475 Base-Backbone interact. energy: -0.826 local terms energy: -137.565663 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -193.828306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.828306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.828306 (E_RNA) where: Base-Base interactions energy: -56.114 where: short stacking energy: -47.313 Base-Backbone interact. energy: -0.568 local terms energy: -137.146749 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -24.329 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: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -690.024607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.024607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.024607 (E_RNA) where: Base-Base interactions energy: -468.325 where: short stacking energy: -191.413 Base-Backbone interact. energy: -0.891 local terms energy: -220.808635 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -667.598225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.598225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.598225 (E_RNA) where: Base-Base interactions energy: -459.106 where: short stacking energy: -200.453 Base-Backbone interact. energy: -1.346 local terms energy: -207.146380 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -52.331 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -607.174890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.174890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174890 (E_RNA) where: Base-Base interactions energy: -403.864 where: short stacking energy: -194.532 Base-Backbone interact. energy: -0.439 local terms energy: -202.871825 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -588.904144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.904144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904144 (E_RNA) where: Base-Base interactions energy: -406.593 where: short stacking energy: -187.965 Base-Backbone interact. energy: -0.178 local terms energy: -182.133293 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -531.005828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.005828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.005828 (E_RNA) where: Base-Base interactions energy: -362.381 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.595 local terms energy: -168.029738 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -398.616783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.616783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.616783 (E_RNA) where: Base-Base interactions energy: -237.690 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.116 local terms energy: -160.810209 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -341.903422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.903422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.903422 (E_RNA) where: Base-Base interactions energy: -191.726 where: short stacking energy: -107.410 Base-Backbone interact. energy: 1.611 local terms energy: -151.788664 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -16.962 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: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -316.771939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.771939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.771939 (E_RNA) where: Base-Base interactions energy: -190.623 where: short stacking energy: -108.217 Base-Backbone interact. energy: 0.786 local terms energy: -126.935515 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -17.566 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: 69 Temperature: 1.300000 Total energy: -207.555507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.555507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.555507 (E_RNA) where: Base-Base interactions energy: -82.175 where: short stacking energy: -78.955 Base-Backbone interact. energy: 1.879 local terms energy: -127.259511 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -168.619671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.619671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.619671 (E_RNA) where: Base-Base interactions energy: -44.897 where: short stacking energy: -42.723 Base-Backbone interact. energy: -2.052 local terms energy: -121.670810 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: 3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -703.085751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.085751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.085751 (E_RNA) where: Base-Base interactions energy: -479.018 where: short stacking energy: -203.462 Base-Backbone interact. energy: 0.324 local terms energy: -224.391153 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -668.040371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.040371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.040371 (E_RNA) where: Base-Base interactions energy: -455.196 where: short stacking energy: -199.586 Base-Backbone interact. energy: -0.971 local terms energy: -211.873622 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -56.139 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: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -607.900885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.900885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.900885 (E_RNA) where: Base-Base interactions energy: -400.248 where: short stacking energy: -186.941 Base-Backbone interact. energy: -1.427 local terms energy: -206.225459 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -606.294715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.294715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.294715 (E_RNA) where: Base-Base interactions energy: -405.827 where: short stacking energy: -189.450 Base-Backbone interact. energy: -0.633 local terms energy: -199.834190 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -48.922 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: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -513.856539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.856539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.856539 (E_RNA) where: Base-Base interactions energy: -330.663 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.473 local terms energy: -182.721326 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -50.828 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: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -378.201662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.201662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.201662 (E_RNA) where: Base-Base interactions energy: -223.382 where: short stacking energy: -110.145 Base-Backbone interact. energy: -1.058 local terms energy: -153.761241 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -354.662097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.662097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.662097 (E_RNA) where: Base-Base interactions energy: -190.294 where: short stacking energy: -99.783 Base-Backbone interact. energy: -1.131 local terms energy: -163.237075 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -17.178 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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -261.364565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.364565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.364565 (E_RNA) where: Base-Base interactions energy: -138.158 where: short stacking energy: -80.321 Base-Backbone interact. energy: 4.058 local terms energy: -127.263745 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -201.404348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.404348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.404348 (E_RNA) where: Base-Base interactions energy: -73.263 where: short stacking energy: -70.115 Base-Backbone interact. energy: -0.073 local terms energy: -128.068206 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -255.826940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.826940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.826940 (E_RNA) where: Base-Base interactions energy: -137.864 where: short stacking energy: -77.997 Base-Backbone interact. energy: -0.937 local terms energy: -117.025957 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -703.921628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.921628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.921628 (E_RNA) where: Base-Base interactions energy: -480.441 where: short stacking energy: -210.547 Base-Backbone interact. energy: -0.308 local terms energy: -223.172578 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -54.629 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: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -670.914140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.914140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.914140 (E_RNA) where: Base-Base interactions energy: -463.447 where: short stacking energy: -204.923 Base-Backbone interact. energy: 0.388 local terms energy: -207.855393 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -610.095210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.095210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.095210 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -203.426 Base-Backbone interact. energy: 0.246 local terms energy: -201.377908 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -55.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -587.492895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492895 (E_RNA) where: Base-Base interactions energy: -386.770 where: short stacking energy: -179.459 Base-Backbone interact. energy: 1.563 local terms energy: -202.285746 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -521.665850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.665850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.665850 (E_RNA) where: Base-Base interactions energy: -346.749 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.522 local terms energy: -174.395017 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -39.173 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: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -411.921485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.921485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.921485 (E_RNA) where: Base-Base interactions energy: -232.507 where: short stacking energy: -122.703 Base-Backbone interact. energy: -0.416 local terms energy: -178.998663 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -29.823 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: 71 Temperature: 1.200000 Total energy: -347.456097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.456097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.456097 (E_RNA) where: Base-Base interactions energy: -180.305 where: short stacking energy: -99.614 Base-Backbone interact. energy: -0.736 local terms energy: -166.414957 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -226.677451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.677451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.677451 (E_RNA) where: Base-Base interactions energy: -103.398 where: short stacking energy: -58.326 Base-Backbone interact. energy: -1.397 local terms energy: -121.882314 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -27.577 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: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -260.017574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.017574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.017574 (E_RNA) where: Base-Base interactions energy: -125.457 where: short stacking energy: -73.308 Base-Backbone interact. energy: 2.900 local terms energy: -137.460041 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -9.537 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: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -206.068450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.068450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.068450 (E_RNA) where: Base-Base interactions energy: -96.757 where: short stacking energy: -57.441 Base-Backbone interact. energy: 0.654 local terms energy: -109.965722 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: 5.194 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: 72 Temperature: 0.900000 Total energy: -673.321871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.321871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.321871 (E_RNA) where: Base-Base interactions energy: -475.450 where: short stacking energy: -188.604 Base-Backbone interact. energy: 0.293 local terms energy: -198.164518 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -674.490698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.490698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.490698 (E_RNA) where: Base-Base interactions energy: -462.276 where: short stacking energy: -197.836 Base-Backbone interact. energy: -0.931 local terms energy: -211.284132 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -600.112767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.112767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.112767 (E_RNA) where: Base-Base interactions energy: -401.713 where: short stacking energy: -190.915 Base-Backbone interact. energy: -0.190 local terms energy: -198.209741 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -55.632 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -561.643384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.643384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.643384 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.606 local terms energy: -183.054255 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -45.598 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: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -520.963504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.963504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.963504 (E_RNA) where: Base-Base interactions energy: -344.424 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.946 local terms energy: -175.593102 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -393.840639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.840639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.840639 (E_RNA) where: Base-Base interactions energy: -231.823 where: short stacking energy: -101.080 Base-Backbone interact. energy: -0.488 local terms energy: -161.529893 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -17.254 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: 72 Temperature: 1.200000 Total energy: -332.509532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.509532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.509532 (E_RNA) where: Base-Base interactions energy: -190.459 where: short stacking energy: -101.888 Base-Backbone interact. energy: -0.090 local terms energy: -141.960265 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.528 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -215.061049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.061049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.061049 (E_RNA) where: Base-Base interactions energy: -97.922 where: short stacking energy: -56.305 Base-Backbone interact. energy: -0.255 local terms energy: -116.883850 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -14.333 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: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -258.810174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.810174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.810174 (E_RNA) where: Base-Base interactions energy: -126.633 where: short stacking energy: -78.646 Base-Backbone interact. energy: 0.170 local terms energy: -132.346920 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -174.911888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.911888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.911888 (E_RNA) where: Base-Base interactions energy: -57.507 where: short stacking energy: -55.173 Base-Backbone interact. energy: 0.900 local terms energy: -118.305540 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -672.757662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.757662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.757662 (E_RNA) where: Base-Base interactions energy: -456.781 where: short stacking energy: -194.859 Base-Backbone interact. energy: -0.066 local terms energy: -215.910427 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -685.521228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.521228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.521228 (E_RNA) where: Base-Base interactions energy: -475.719 where: short stacking energy: -203.249 Base-Backbone interact. energy: -0.424 local terms energy: -209.378472 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -613.677917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.677917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.677917 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -175.701 Base-Backbone interact. energy: -0.346 local terms energy: -202.447050 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -580.709782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.709782 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -175.308 Base-Backbone interact. energy: -1.744 local terms energy: -173.077139 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -45.229 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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -523.989590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.989590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.989590 (E_RNA) where: Base-Base interactions energy: -332.549 where: short stacking energy: -154.965 Base-Backbone interact. energy: 1.125 local terms energy: -192.565553 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -43.804 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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -340.476491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.476491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.476491 (E_RNA) where: Base-Base interactions energy: -185.775 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.538 local terms energy: -154.162938 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -344.877605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.877605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.877605 (E_RNA) where: Base-Base interactions energy: -205.108 where: short stacking energy: -94.282 Base-Backbone interact. energy: 1.919 local terms energy: -141.688539 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -331.754176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.754176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.754176 (E_RNA) where: Base-Base interactions energy: -190.530 where: short stacking energy: -103.599 Base-Backbone interact. energy: -0.685 local terms energy: -140.539598 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -200.624768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.624768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.624768 (E_RNA) where: Base-Base interactions energy: -71.906 where: short stacking energy: -70.829 Base-Backbone interact. energy: -0.162 local terms energy: -128.556775 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -174.212338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.212338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.212338 (E_RNA) where: Base-Base interactions energy: -57.812 where: short stacking energy: -33.980 Base-Backbone interact. energy: -0.396 local terms energy: -116.004366 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: 10.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -699.275333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.275333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.275333 (E_RNA) where: Base-Base interactions energy: -490.625 where: short stacking energy: -206.108 Base-Backbone interact. energy: 0.323 local terms energy: -208.972750 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -669.588855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.588855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.588855 (E_RNA) where: Base-Base interactions energy: -452.822 where: short stacking energy: -201.707 Base-Backbone interact. energy: -0.654 local terms energy: -216.112643 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -57.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -607.917697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.917697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.917697 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -194.079 Base-Backbone interact. energy: -0.190 local terms energy: -210.154985 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -54.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -570.106967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.106967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.106967 (E_RNA) where: Base-Base interactions energy: -379.885 where: short stacking energy: -172.527 Base-Backbone interact. energy: -1.703 local terms energy: -188.518872 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -45.241 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: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -521.234285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.234285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.234285 (E_RNA) where: Base-Base interactions energy: -340.821 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.032 local terms energy: -180.381217 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -351.006344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.006344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.006344 (E_RNA) where: Base-Base interactions energy: -197.693 where: short stacking energy: -114.365 Base-Backbone interact. energy: 2.770 local terms energy: -156.083722 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -26.389 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: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -400.185395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.185395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.185395 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -107.868 Base-Backbone interact. energy: -0.117 local terms energy: -161.492726 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -321.712126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.712126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.712126 (E_RNA) where: Base-Base interactions energy: -181.317 where: short stacking energy: -92.875 Base-Backbone interact. energy: -1.077 local terms energy: -139.318219 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -13.482 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: 74 Temperature: 1.300000 Total energy: -225.890336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.890336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.890336 (E_RNA) where: Base-Base interactions energy: -98.678 where: short stacking energy: -89.882 Base-Backbone interact. energy: 1.117 local terms energy: -128.330024 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -10.544 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -186.335142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.335142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.335142 (E_RNA) where: Base-Base interactions energy: -74.200 where: short stacking energy: -58.425 Base-Backbone interact. energy: -1.770 local terms energy: -110.365002 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: 2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -698.423035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.423035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.423035 (E_RNA) where: Base-Base interactions energy: -485.472 where: short stacking energy: -205.672 Base-Backbone interact. energy: -0.864 local terms energy: -212.086842 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -59.821 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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -644.869514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.869514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.869514 (E_RNA) where: Base-Base interactions energy: -434.240 where: short stacking energy: -188.721 Base-Backbone interact. energy: 0.353 local terms energy: -210.983025 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -609.870464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.870464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.870464 (E_RNA) where: Base-Base interactions energy: -401.256 where: short stacking energy: -199.086 Base-Backbone interact. energy: -0.178 local terms energy: -208.436071 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -61.901 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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -569.006052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.006052 (E_RNA) where: Base-Base interactions energy: -366.748 where: short stacking energy: -187.217 Base-Backbone interact. energy: -0.226 local terms energy: -202.032821 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -51.754 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -573.378204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.378204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378204 (E_RNA) where: Base-Base interactions energy: -394.120 where: short stacking energy: -179.373 Base-Backbone interact. energy: -1.180 local terms energy: -178.078493 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -436.102264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.102264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.102264 (E_RNA) where: Base-Base interactions energy: -260.092 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.977 local terms energy: -175.033849 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -344.283262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.283262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.283262 (E_RNA) where: Base-Base interactions energy: -185.619 where: short stacking energy: -109.933 Base-Backbone interact. energy: 4.331 local terms energy: -162.995145 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -341.641700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.641700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.641700 (E_RNA) where: Base-Base interactions energy: -200.755 where: short stacking energy: -107.013 Base-Backbone interact. energy: 1.533 local terms energy: -142.420040 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -194.584219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.584219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.584219 (E_RNA) where: Base-Base interactions energy: -85.623 where: short stacking energy: -58.863 Base-Backbone interact. energy: 2.253 local terms energy: -111.213587 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: 6.921 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: 75 Temperature: 1.350000 Total energy: -184.219035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.219035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.219035 (E_RNA) where: Base-Base interactions energy: -54.563 where: short stacking energy: -51.864 Base-Backbone interact. energy: -0.453 local terms energy: -129.202525 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -690.295617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.295617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.295617 (E_RNA) where: Base-Base interactions energy: -485.504 where: short stacking energy: -212.799 Base-Backbone interact. energy: 0.348 local terms energy: -205.139541 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -56.692 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: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -668.816087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.816087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.816087 (E_RNA) where: Base-Base interactions energy: -451.293 where: short stacking energy: -189.430 Base-Backbone interact. energy: -0.361 local terms energy: -217.162102 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -57.421 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: 76 Temperature: 1.000000 Total energy: -639.152174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.152174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.152174 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -212.846 Base-Backbone interact. energy: -0.022 local terms energy: -218.093280 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -63.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -543.072268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072268 (E_RNA) where: Base-Base interactions energy: -365.121 where: short stacking energy: -184.463 Base-Backbone interact. energy: 0.637 local terms energy: -178.587719 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -546.879751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.879751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.879751 (E_RNA) where: Base-Base interactions energy: -356.092 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.999 local terms energy: -189.788109 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -423.553927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.553927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.553927 (E_RNA) where: Base-Base interactions energy: -249.290 where: short stacking energy: -130.894 Base-Backbone interact. energy: -0.082 local terms energy: -174.181952 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -32.504 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: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -346.273040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.273040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.273040 (E_RNA) where: Base-Base interactions energy: -212.184 where: short stacking energy: -97.497 Base-Backbone interact. energy: 3.089 local terms energy: -137.178685 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -14.998 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: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -331.271949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.271949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.271949 (E_RNA) where: Base-Base interactions energy: -185.267 where: short stacking energy: -94.215 Base-Backbone interact. energy: -1.333 local terms energy: -144.672241 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -9.566 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: 76 Temperature: 1.300000 Total energy: -201.505840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.505840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.505840 (E_RNA) where: Base-Base interactions energy: -68.577 where: short stacking energy: -54.006 Base-Backbone interact. energy: 0.328 local terms energy: -133.257028 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -174.543234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.543234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.543234 (E_RNA) where: Base-Base interactions energy: -63.732 where: short stacking energy: -56.796 Base-Backbone interact. energy: -0.283 local terms energy: -110.528647 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -10.253 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: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -697.209387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.209387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.209387 (E_RNA) where: Base-Base interactions energy: -483.227 where: short stacking energy: -220.276 Base-Backbone interact. energy: -0.834 local terms energy: -213.147952 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -58.509 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -632.747666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.747666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.747666 (E_RNA) where: Base-Base interactions energy: -407.542 where: short stacking energy: -203.116 Base-Backbone interact. energy: -0.321 local terms energy: -224.884317 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -664.480132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.480132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.480132 (E_RNA) where: Base-Base interactions energy: -464.372 where: short stacking energy: -201.771 Base-Backbone interact. energy: -0.910 local terms energy: -199.198567 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -55.405 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -543.609198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.609198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.609198 (E_RNA) where: Base-Base interactions energy: -361.023 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.570 local terms energy: -182.015448 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -532.156285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.156285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.156285 (E_RNA) where: Base-Base interactions energy: -354.059 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.580 local terms energy: -177.517894 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -41.960 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: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -366.214433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.214433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.214433 (E_RNA) where: Base-Base interactions energy: -213.652 where: short stacking energy: -99.492 Base-Backbone interact. energy: 0.050 local terms energy: -152.612125 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -13.270 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -415.847879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.847879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.847879 (E_RNA) where: Base-Base interactions energy: -262.201 where: short stacking energy: -116.291 Base-Backbone interact. energy: 2.322 local terms energy: -155.968686 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -26.710 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: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -333.144096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.144096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.144096 (E_RNA) where: Base-Base interactions energy: -187.584 where: short stacking energy: -117.297 Base-Backbone interact. energy: 1.025 local terms energy: -146.584942 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -209.208201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.208201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.208201 (E_RNA) where: Base-Base interactions energy: -90.235 where: short stacking energy: -78.897 Base-Backbone interact. energy: 1.114 local terms energy: -120.086242 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -183.418935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.418935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.418935 (E_RNA) where: Base-Base interactions energy: -57.882 where: short stacking energy: -53.930 Base-Backbone interact. energy: -0.811 local terms energy: -124.725480 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -7.504 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: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -700.150247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.150247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.150247 (E_RNA) where: Base-Base interactions energy: -485.150 where: short stacking energy: -203.438 Base-Backbone interact. energy: 0.640 local terms energy: -215.640494 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -57.478 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: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -616.260294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.260294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.260294 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -204.983 Base-Backbone interact. energy: -0.542 local terms energy: -205.542382 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -57.411 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: 78 Temperature: 1.000000 Total energy: -649.834170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.834170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.834170 (E_RNA) where: Base-Base interactions energy: -450.203 where: short stacking energy: -188.659 Base-Backbone interact. energy: -0.204 local terms energy: -199.427469 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -536.036862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.036862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.036862 (E_RNA) where: Base-Base interactions energy: -350.134 where: short stacking energy: -164.552 Base-Backbone interact. energy: -1.353 local terms energy: -184.549853 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -41.538 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -506.350528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.350528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.350528 (E_RNA) where: Base-Base interactions energy: -306.664 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.654 local terms energy: -199.032490 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -339.107410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.107410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.107410 (E_RNA) where: Base-Base interactions energy: -182.687 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.505 local terms energy: -155.914973 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -406.424354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.424354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.424354 (E_RNA) where: Base-Base interactions energy: -250.376 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.848 local terms energy: -155.200341 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -35.230 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: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -280.282113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.282113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.282113 (E_RNA) where: Base-Base interactions energy: -142.072 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.517 local terms energy: -137.693763 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -17.121 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -223.193784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.193784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.193784 (E_RNA) where: Base-Base interactions energy: -88.692 where: short stacking energy: -51.504 Base-Backbone interact. energy: -0.392 local terms energy: -134.109783 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -179.395153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.395153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.395153 (E_RNA) where: Base-Base interactions energy: -69.038 where: short stacking energy: -63.732 Base-Backbone interact. energy: -0.323 local terms energy: -110.034236 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: 0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -704.056952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.056952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.056952 (E_RNA) where: Base-Base interactions energy: -483.787 where: short stacking energy: -202.372 Base-Backbone interact. energy: -0.432 local terms energy: -219.837997 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -59.230 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: 79 Temperature: 0.950000 Total energy: -664.047643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.047643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.047643 (E_RNA) where: Base-Base interactions energy: -460.626 where: short stacking energy: -194.450 Base-Backbone interact. energy: -0.697 local terms energy: -202.725188 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -54.487 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: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -609.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.008737 (E_RNA) where: Base-Base interactions energy: -403.970 where: short stacking energy: -193.900 Base-Backbone interact. energy: -0.192 local terms energy: -204.846374 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -517.344989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.344989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.344989 (E_RNA) where: Base-Base interactions energy: -349.025 where: short stacking energy: -163.571 Base-Backbone interact. energy: 6.721 local terms energy: -175.040547 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -501.127054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.127054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.127054 (E_RNA) where: Base-Base interactions energy: -321.316 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.518 local terms energy: -179.292687 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -40.763 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -486.418274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.418274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.418274 (E_RNA) where: Base-Base interactions energy: -302.186 where: short stacking energy: -142.034 Base-Backbone interact. energy: -0.363 local terms energy: -183.870033 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -41.228 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: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -341.608731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.608731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.608731 (E_RNA) where: Base-Base interactions energy: -208.781 where: short stacking energy: -98.288 Base-Backbone interact. energy: -0.422 local terms energy: -132.405395 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -19.985 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: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -328.504855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.504855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.504855 (E_RNA) where: Base-Base interactions energy: -180.899 where: short stacking energy: -94.475 Base-Backbone interact. energy: -0.775 local terms energy: -146.831141 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -259.375242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.375242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.375242 (E_RNA) where: Base-Base interactions energy: -138.953 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.697 local terms energy: -119.725766 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -184.435105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.435105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.435105 (E_RNA) where: Base-Base interactions energy: -75.347 where: short stacking energy: -54.833 Base-Backbone interact. energy: -0.111 local terms energy: -108.976805 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: 7.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -700.528315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.528315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.528315 (E_RNA) where: Base-Base interactions energy: -486.467 where: short stacking energy: -203.549 Base-Backbone interact. energy: -0.335 local terms energy: -213.726179 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -55.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -681.466220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.466220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.466220 (E_RNA) where: Base-Base interactions energy: -467.501 where: short stacking energy: -197.110 Base-Backbone interact. energy: -0.591 local terms energy: -213.374247 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -51.005 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -606.330104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.330104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.330104 (E_RNA) where: Base-Base interactions energy: -400.452 where: short stacking energy: -195.623 Base-Backbone interact. energy: -0.611 local terms energy: -205.266787 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -60.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -537.003394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.003394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.003394 (E_RNA) where: Base-Base interactions energy: -349.706 where: short stacking energy: -156.178 Base-Backbone interact. energy: 2.086 local terms energy: -189.384247 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -486.519566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.519566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.519566 (E_RNA) where: Base-Base interactions energy: -308.972 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.897 local terms energy: -176.650706 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -467.856367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.856367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.856367 (E_RNA) where: Base-Base interactions energy: -304.414 where: short stacking energy: -138.014 Base-Backbone interact. energy: -0.790 local terms energy: -162.653330 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -364.887295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.887295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.887295 (E_RNA) where: Base-Base interactions energy: -209.952 where: short stacking energy: -103.574 Base-Backbone interact. energy: -0.157 local terms energy: -154.778396 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -320.899376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.899376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.899376 (E_RNA) where: Base-Base interactions energy: -186.815 where: short stacking energy: -95.162 Base-Backbone interact. energy: -0.358 local terms energy: -133.726854 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.534 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: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -220.013935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.013935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.013935 (E_RNA) where: Base-Base interactions energy: -85.939 where: short stacking energy: -52.709 Base-Backbone interact. energy: -0.258 local terms energy: -133.817187 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -3.415 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -174.736997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.736997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.736997 (E_RNA) where: Base-Base interactions energy: -56.665 where: short stacking energy: -49.932 Base-Backbone interact. energy: 4.047 local terms energy: -122.119731 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: 4.315 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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -714.151084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.151084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.151084 (E_RNA) where: Base-Base interactions energy: -485.839 where: short stacking energy: -197.834 Base-Backbone interact. energy: -0.068 local terms energy: -228.243432 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -679.436721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.436721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.436721 (E_RNA) where: Base-Base interactions energy: -477.538 where: short stacking energy: -205.256 Base-Backbone interact. energy: -0.623 local terms energy: -201.276064 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -608.812095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.812095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.812095 (E_RNA) where: Base-Base interactions energy: -397.996 where: short stacking energy: -204.172 Base-Backbone interact. energy: -0.850 local terms energy: -209.966732 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -55.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -529.917418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.917418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.917418 (E_RNA) where: Base-Base interactions energy: -346.625 where: short stacking energy: -161.676 Base-Backbone interact. energy: -1.868 local terms energy: -181.423658 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -36.504 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: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -512.747223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.747223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.747223 (E_RNA) where: Base-Base interactions energy: -328.781 where: short stacking energy: -145.487 Base-Backbone interact. energy: -1.203 local terms energy: -182.763620 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -435.252576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.252576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.252576 (E_RNA) where: Base-Base interactions energy: -268.297 where: short stacking energy: -126.234 Base-Backbone interact. energy: -1.055 local terms energy: -165.900992 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -339.197341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.197341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.197341 (E_RNA) where: Base-Base interactions energy: -184.727 where: short stacking energy: -93.475 Base-Backbone interact. energy: -0.636 local terms energy: -153.834336 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -330.309274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.309274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.309274 (E_RNA) where: Base-Base interactions energy: -183.046 where: short stacking energy: -98.452 Base-Backbone interact. energy: -0.094 local terms energy: -147.169801 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -244.903319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.903319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.903319 (E_RNA) where: Base-Base interactions energy: -110.367 where: short stacking energy: -68.517 Base-Backbone interact. energy: -0.570 local terms energy: -133.966489 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -183.072288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.072288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.072288 (E_RNA) where: Base-Base interactions energy: -65.436 where: short stacking energy: -65.536 Base-Backbone interact. energy: -0.473 local terms energy: -117.162844 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -16.405 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: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -673.824130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.824130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.824130 (E_RNA) where: Base-Base interactions energy: -450.821 where: short stacking energy: -198.326 Base-Backbone interact. energy: -1.979 local terms energy: -221.023967 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -58.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -700.471290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.471290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.471290 (E_RNA) where: Base-Base interactions energy: -481.412 where: short stacking energy: -205.485 Base-Backbone interact. energy: -0.628 local terms energy: -218.431252 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -56.145 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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -566.310576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.310576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.310576 (E_RNA) where: Base-Base interactions energy: -385.856 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.988 local terms energy: -179.466839 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -581.672180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.672180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672180 (E_RNA) where: Base-Base interactions energy: -381.385 where: short stacking energy: -191.957 Base-Backbone interact. energy: 0.551 local terms energy: -200.837859 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -53.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -495.697532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.697532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.697532 (E_RNA) where: Base-Base interactions energy: -308.413 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.532 local terms energy: -186.752869 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -374.196345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.196345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.196345 (E_RNA) where: Base-Base interactions energy: -210.238 where: short stacking energy: -92.381 Base-Backbone interact. energy: -0.795 local terms energy: -163.163734 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -371.653439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.653439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.653439 (E_RNA) where: Base-Base interactions energy: -218.634 where: short stacking energy: -112.478 Base-Backbone interact. energy: -0.598 local terms energy: -152.421579 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -327.498849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.498849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.498849 (E_RNA) where: Base-Base interactions energy: -197.223 where: short stacking energy: -105.757 Base-Backbone interact. energy: -1.411 local terms energy: -128.864775 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -278.039982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.039982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.039982 (E_RNA) where: Base-Base interactions energy: -139.931 where: short stacking energy: -90.583 Base-Backbone interact. energy: -0.703 local terms energy: -137.405438 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -18.444 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: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -174.994961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.994961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.994961 (E_RNA) where: Base-Base interactions energy: -53.414 where: short stacking energy: -50.388 Base-Backbone interact. energy: 0.182 local terms energy: -121.762426 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: 5.081 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: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -670.389266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.389266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.389266 (E_RNA) where: Base-Base interactions energy: -459.935 where: short stacking energy: -202.820 Base-Backbone interact. energy: -0.140 local terms energy: -210.314096 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -684.878395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.878395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.878395 (E_RNA) where: Base-Base interactions energy: -475.209 where: short stacking energy: -199.618 Base-Backbone interact. energy: -0.455 local terms energy: -209.214870 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -554.558011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.558011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.558011 (E_RNA) where: Base-Base interactions energy: -354.243 where: short stacking energy: -165.666 Base-Backbone interact. energy: 1.626 local terms energy: -201.940994 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -579.594832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.594832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.594832 (E_RNA) where: Base-Base interactions energy: -379.207 where: short stacking energy: -189.386 Base-Backbone interact. energy: -0.066 local terms energy: -200.321919 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -61.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -499.333238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.333238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.333238 (E_RNA) where: Base-Base interactions energy: -317.479 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.235 local terms energy: -181.618795 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -383.812085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.812085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.812085 (E_RNA) where: Base-Base interactions energy: -231.163 where: short stacking energy: -111.074 Base-Backbone interact. energy: -0.635 local terms energy: -152.013506 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -23.076 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: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -364.711774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.711774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.711774 (E_RNA) where: Base-Base interactions energy: -216.291 where: short stacking energy: -117.091 Base-Backbone interact. energy: 2.914 local terms energy: -151.335330 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -15.941 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: 83 Temperature: 1.250000 Total energy: -336.069925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.069925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.069925 (E_RNA) where: Base-Base interactions energy: -186.538 where: short stacking energy: -85.289 Base-Backbone interact. energy: -0.114 local terms energy: -149.418517 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -272.856434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.856434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.856434 (E_RNA) where: Base-Base interactions energy: -158.213 where: short stacking energy: -72.233 Base-Backbone interact. energy: -1.652 local terms energy: -112.991143 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -187.396974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.396974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.396974 (E_RNA) where: Base-Base interactions energy: -72.593 where: short stacking energy: -46.807 Base-Backbone interact. energy: 0.727 local terms energy: -115.530739 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: 4.015 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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -699.254520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.254520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.254520 (E_RNA) where: Base-Base interactions energy: -480.965 where: short stacking energy: -209.337 Base-Backbone interact. energy: -0.746 local terms energy: -217.543784 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -57.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -660.097307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.097307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.097307 (E_RNA) where: Base-Base interactions energy: -456.750 where: short stacking energy: -184.102 Base-Backbone interact. energy: -0.677 local terms energy: -202.670770 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -626.602278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.602278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.602278 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -200.020 Base-Backbone interact. energy: -1.320 local terms energy: -214.282883 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -55.215 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -545.620841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.620841 (E_RNA) where: Base-Base interactions energy: -348.408 where: short stacking energy: -179.424 Base-Backbone interact. energy: -0.341 local terms energy: -196.871417 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.531 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: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -497.217605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.217605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.217605 (E_RNA) where: Base-Base interactions energy: -311.455 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.631 local terms energy: -185.131528 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -348.415298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.415298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.415298 (E_RNA) where: Base-Base interactions energy: -202.139 where: short stacking energy: -108.214 Base-Backbone interact. energy: 0.749 local terms energy: -147.025459 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -349.951598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.951598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.951598 (E_RNA) where: Base-Base interactions energy: -197.729 where: short stacking energy: -92.716 Base-Backbone interact. energy: -0.917 local terms energy: -151.305660 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -306.578119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.578119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.578119 (E_RNA) where: Base-Base interactions energy: -155.073 where: short stacking energy: -82.530 Base-Backbone interact. energy: -1.714 local terms energy: -149.790947 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -16.118 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: 84 Temperature: 1.300000 Total energy: -196.541309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.541309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.541309 (E_RNA) where: Base-Base interactions energy: -68.502 where: short stacking energy: -57.401 Base-Backbone interact. energy: -0.528 local terms energy: -127.511533 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -250.041653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.041653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.041653 (E_RNA) where: Base-Base interactions energy: -131.024 where: short stacking energy: -78.451 Base-Backbone interact. energy: -0.978 local terms energy: -118.039237 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -14.793 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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -691.629100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.629100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.629100 (E_RNA) where: Base-Base interactions energy: -475.036 where: short stacking energy: -211.274 Base-Backbone interact. energy: 0.054 local terms energy: -216.647513 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -59.265 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: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -654.276122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.276122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.276122 (E_RNA) where: Base-Base interactions energy: -439.689 where: short stacking energy: -176.794 Base-Backbone interact. energy: -1.266 local terms energy: -213.320919 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -621.751353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.751353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.751353 (E_RNA) where: Base-Base interactions energy: -408.795 where: short stacking energy: -207.479 Base-Backbone interact. energy: -0.197 local terms energy: -212.759815 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -59.579 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -536.082943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.082943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.082943 (E_RNA) where: Base-Base interactions energy: -338.729 where: short stacking energy: -165.996 Base-Backbone interact. energy: 0.152 local terms energy: -197.505642 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -507.431990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.431990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.431990 (E_RNA) where: Base-Base interactions energy: -329.775 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.510 local terms energy: -177.147332 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -426.881359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.881359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.881359 (E_RNA) where: Base-Base interactions energy: -269.065 where: short stacking energy: -118.934 Base-Backbone interact. energy: 0.374 local terms energy: -158.190403 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -23.992 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: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -339.114131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.114131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.114131 (E_RNA) where: Base-Base interactions energy: -201.166 where: short stacking energy: -113.133 Base-Backbone interact. energy: -0.693 local terms energy: -137.255289 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.157 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: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -271.680274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.680274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.680274 (E_RNA) where: Base-Base interactions energy: -129.332 where: short stacking energy: -77.729 Base-Backbone interact. energy: 0.545 local terms energy: -142.892943 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -17.957 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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -191.907425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.907425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.907425 (E_RNA) where: Base-Base interactions energy: -58.646 where: short stacking energy: -58.601 Base-Backbone interact. energy: 0.173 local terms energy: -133.434210 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -0.855 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: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -249.145791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.145791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.145791 (E_RNA) where: Base-Base interactions energy: -125.800 where: short stacking energy: -63.556 Base-Backbone interact. energy: -0.453 local terms energy: -122.892390 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: 2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -689.313255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.313255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.313255 (E_RNA) where: Base-Base interactions energy: -479.994 where: short stacking energy: -213.534 Base-Backbone interact. energy: 1.075 local terms energy: -210.393306 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -55.287 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: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -635.969404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.969404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.969404 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -182.916 Base-Backbone interact. energy: -1.037 local terms energy: -202.959603 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -51.698 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -613.853078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.853078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.853078 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -202.112 Base-Backbone interact. energy: 0.239 local terms energy: -211.871335 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -62.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -496.054630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.054630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.054630 (E_RNA) where: Base-Base interactions energy: -333.026 where: short stacking energy: -150.509 Base-Backbone interact. energy: -1.001 local terms energy: -162.027064 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -467.083378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.083378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.083378 (E_RNA) where: Base-Base interactions energy: -283.518 where: short stacking energy: -148.510 Base-Backbone interact. energy: -0.880 local terms energy: -182.685731 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -483.545975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.545975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.545975 (E_RNA) where: Base-Base interactions energy: -291.633 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.399 local terms energy: -191.513857 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -42.071 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: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -379.307230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.307230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.307230 (E_RNA) where: Base-Base interactions energy: -216.074 where: short stacking energy: -101.137 Base-Backbone interact. energy: -1.584 local terms energy: -161.649078 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -23.392 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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -279.880911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.880911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.880911 (E_RNA) where: Base-Base interactions energy: -139.449 where: short stacking energy: -92.381 Base-Backbone interact. energy: -0.578 local terms energy: -139.853703 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -281.223947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.223947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.223947 (E_RNA) where: Base-Base interactions energy: -169.110 where: short stacking energy: -86.499 Base-Backbone interact. energy: 0.233 local terms energy: -112.346809 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -175.868525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.868525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.868525 (E_RNA) where: Base-Base interactions energy: -71.576 where: short stacking energy: -53.593 Base-Backbone interact. energy: 2.720 local terms energy: -107.012927 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: 7.644 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: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -693.538980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.538980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.538980 (E_RNA) where: Base-Base interactions energy: -490.141 where: short stacking energy: -214.150 Base-Backbone interact. energy: -0.605 local terms energy: -202.792470 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -52.162 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: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -659.412382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.412382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.412382 (E_RNA) where: Base-Base interactions energy: -458.809 where: short stacking energy: -201.752 Base-Backbone interact. energy: -0.434 local terms energy: -200.168887 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -607.990510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.990510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.990510 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -189.541 Base-Backbone interact. energy: 3.506 local terms energy: -214.423404 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -547.620097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.620097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.620097 (E_RNA) where: Base-Base interactions energy: -343.470 where: short stacking energy: -175.256 Base-Backbone interact. energy: -0.503 local terms energy: -203.647160 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -514.312519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.312519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.312519 (E_RNA) where: Base-Base interactions energy: -336.651 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.366 local terms energy: -177.295305 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -491.137019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.137019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.137019 (E_RNA) where: Base-Base interactions energy: -326.496 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.776 local terms energy: -163.864635 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -43.011 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -376.841478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.841478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.841478 (E_RNA) where: Base-Base interactions energy: -225.152 where: short stacking energy: -96.667 Base-Backbone interact. energy: 0.025 local terms energy: -151.714653 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -276.964895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.964895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.964895 (E_RNA) where: Base-Base interactions energy: -145.228 where: short stacking energy: -73.577 Base-Backbone interact. energy: 2.927 local terms energy: -134.663804 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -252.102836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.102836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.102836 (E_RNA) where: Base-Base interactions energy: -130.323 where: short stacking energy: -76.407 Base-Backbone interact. energy: -1.321 local terms energy: -120.459204 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -24.300 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: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -176.832864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.832864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.832864 (E_RNA) where: Base-Base interactions energy: -59.472 where: short stacking energy: -55.032 Base-Backbone interact. energy: -0.574 local terms energy: -116.786259 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -12.684 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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -693.398327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.398327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.398327 (E_RNA) where: Base-Base interactions energy: -491.819 where: short stacking energy: -209.430 Base-Backbone interact. energy: -0.589 local terms energy: -200.990124 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -673.572688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.572688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.572688 (E_RNA) where: Base-Base interactions energy: -455.978 where: short stacking energy: -202.149 Base-Backbone interact. energy: 1.047 local terms energy: -218.642383 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -624.416908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.416908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.416908 (E_RNA) where: Base-Base interactions energy: -408.440 where: short stacking energy: -196.458 Base-Backbone interact. energy: -0.953 local terms energy: -215.024258 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -59.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -552.045599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.045599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.045599 (E_RNA) where: Base-Base interactions energy: -354.651 where: short stacking energy: -163.318 Base-Backbone interact. energy: 0.434 local terms energy: -197.828785 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -526.926592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.926592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.926592 (E_RNA) where: Base-Base interactions energy: -327.438 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.519 local terms energy: -198.969292 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -451.275206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.275206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.275206 (E_RNA) where: Base-Base interactions energy: -286.073 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.133 local terms energy: -165.069573 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -373.772506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.772506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.772506 (E_RNA) where: Base-Base interactions energy: -237.741 where: short stacking energy: -100.013 Base-Backbone interact. energy: -1.450 local terms energy: -134.582098 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -9.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -248.720116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.720116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.720116 (E_RNA) where: Base-Base interactions energy: -122.574 where: short stacking energy: -85.250 Base-Backbone interact. energy: 0.557 local terms energy: -126.702900 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -187.771476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.771476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.771476 (E_RNA) where: Base-Base interactions energy: -66.375 where: short stacking energy: -62.682 Base-Backbone interact. energy: -0.072 local terms energy: -121.324993 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -231.597992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.597992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.597992 (E_RNA) where: Base-Base interactions energy: -119.221 where: short stacking energy: -73.762 Base-Backbone interact. energy: 0.668 local terms energy: -113.045502 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -687.574168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.574168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.574168 (E_RNA) where: Base-Base interactions energy: -485.881 where: short stacking energy: -204.805 Base-Backbone interact. energy: 0.519 local terms energy: -202.211816 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -656.819997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.819997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.819997 (E_RNA) where: Base-Base interactions energy: -452.714 where: short stacking energy: -206.159 Base-Backbone interact. energy: 0.266 local terms energy: -204.371498 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -619.047631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.047631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.047631 (E_RNA) where: Base-Base interactions energy: -401.287 where: short stacking energy: -201.360 Base-Backbone interact. energy: -0.177 local terms energy: -217.583539 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -64.196 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -581.826700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.826700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826700 (E_RNA) where: Base-Base interactions energy: -376.552 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.347 local terms energy: -204.927978 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -452.985701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.985701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.985701 (E_RNA) where: Base-Base interactions energy: -282.701 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.625 local terms energy: -169.659792 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -442.399823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.399823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.399823 (E_RNA) where: Base-Base interactions energy: -272.473 where: short stacking energy: -127.100 Base-Backbone interact. energy: -0.249 local terms energy: -169.677606 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -377.859765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.859765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.859765 (E_RNA) where: Base-Base interactions energy: -208.680 where: short stacking energy: -117.566 Base-Backbone interact. energy: -2.066 local terms energy: -167.113897 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -24.508 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: 89 Temperature: 1.250000 Total energy: -288.906677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.906677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.906677 (E_RNA) where: Base-Base interactions energy: -149.775 where: short stacking energy: -76.013 Base-Backbone interact. energy: -0.511 local terms energy: -138.620629 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -203.660050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.660050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.660050 (E_RNA) where: Base-Base interactions energy: -87.540 where: short stacking energy: -67.242 Base-Backbone interact. energy: 1.652 local terms energy: -117.772076 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -2.355 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: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -191.790181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.790181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.790181 (E_RNA) where: Base-Base interactions energy: -83.142 where: short stacking energy: -51.754 Base-Backbone interact. energy: -0.866 local terms energy: -107.781776 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.357 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: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -684.736170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.736170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.736170 (E_RNA) where: Base-Base interactions energy: -474.613 where: short stacking energy: -195.003 Base-Backbone interact. energy: -0.456 local terms energy: -209.666466 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -642.365819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.365819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.365819 (E_RNA) where: Base-Base interactions energy: -438.877 where: short stacking energy: -186.463 Base-Backbone interact. energy: -0.031 local terms energy: -203.456949 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -618.868917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.868917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.868917 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -193.248 Base-Backbone interact. energy: -1.191 local terms energy: -209.238897 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -598.674716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.674716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.674716 (E_RNA) where: Base-Base interactions energy: -382.864 where: short stacking energy: -199.139 Base-Backbone interact. energy: -0.133 local terms energy: -215.678200 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -59.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -460.970093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.970093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.970093 (E_RNA) where: Base-Base interactions energy: -300.404 where: short stacking energy: -124.620 Base-Backbone interact. energy: -0.368 local terms energy: -160.197874 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -478.099671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.099671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.099671 (E_RNA) where: Base-Base interactions energy: -317.090 where: short stacking energy: -138.082 Base-Backbone interact. energy: -0.007 local terms energy: -161.002362 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -332.675191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.675191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.675191 (E_RNA) where: Base-Base interactions energy: -180.187 where: short stacking energy: -97.993 Base-Backbone interact. energy: -0.303 local terms energy: -152.184287 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -257.422370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.422370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.422370 (E_RNA) where: Base-Base interactions energy: -133.615 where: short stacking energy: -83.237 Base-Backbone interact. energy: 0.015 local terms energy: -123.822523 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -7.014 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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -197.095875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.095875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.095875 (E_RNA) where: Base-Base interactions energy: -74.939 where: short stacking energy: -49.427 Base-Backbone interact. energy: -0.683 local terms energy: -121.473979 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: 9.309 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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -181.129708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.129708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.129708 (E_RNA) where: Base-Base interactions energy: -60.251 where: short stacking energy: -53.155 Base-Backbone interact. energy: -0.431 local terms energy: -120.447412 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -680.822033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.822033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.822033 (E_RNA) where: Base-Base interactions energy: -488.892 where: short stacking energy: -207.442 Base-Backbone interact. energy: -0.396 local terms energy: -191.533733 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -631.409424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.409424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.409424 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -185.180 Base-Backbone interact. energy: -1.971 local terms energy: -194.089480 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -619.094092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.094092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.094092 (E_RNA) where: Base-Base interactions energy: -440.923 where: short stacking energy: -189.286 Base-Backbone interact. energy: -0.275 local terms energy: -177.895774 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -589.929066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.929066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.929066 (E_RNA) where: Base-Base interactions energy: -380.104 where: short stacking energy: -182.805 Base-Backbone interact. energy: 0.583 local terms energy: -210.408169 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -54.940 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -466.776717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.776717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.776717 (E_RNA) where: Base-Base interactions energy: -303.315 where: short stacking energy: -122.068 Base-Backbone interact. energy: -0.784 local terms energy: -162.677422 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -421.971573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.971573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.971573 (E_RNA) where: Base-Base interactions energy: -276.001 where: short stacking energy: -128.110 Base-Backbone interact. energy: -0.761 local terms energy: -145.209487 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -339.466721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.466721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.466721 (E_RNA) where: Base-Base interactions energy: -190.592 where: short stacking energy: -94.127 Base-Backbone interact. energy: 0.351 local terms energy: -149.225027 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -301.255216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.255216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.255216 (E_RNA) where: Base-Base interactions energy: -164.457 where: short stacking energy: -91.159 Base-Backbone interact. energy: 0.130 local terms energy: -136.928658 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -186.150250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.150250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.150250 (E_RNA) where: Base-Base interactions energy: -56.538 where: short stacking energy: -55.907 Base-Backbone interact. energy: -0.755 local terms energy: -128.856917 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: 1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -180.794666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.794666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.794666 (E_RNA) where: Base-Base interactions energy: -69.178 where: short stacking energy: -56.482 Base-Backbone interact. energy: 0.736 local terms energy: -112.351973 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: 0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -654.894127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.894127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.894127 (E_RNA) where: Base-Base interactions energy: -448.243 where: short stacking energy: -189.592 Base-Backbone interact. energy: -1.518 local terms energy: -205.133335 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -48.904 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -672.135281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.135281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.135281 (E_RNA) where: Base-Base interactions energy: -466.552 where: short stacking energy: -189.486 Base-Backbone interact. energy: -0.733 local terms energy: -204.850167 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -589.797143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.797143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.797143 (E_RNA) where: Base-Base interactions energy: -369.554 where: short stacking energy: -205.999 Base-Backbone interact. energy: -0.046 local terms energy: -220.197553 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -59.522 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -585.728511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.728511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.728511 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.380 local terms energy: -179.563611 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -471.860882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.860882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.860882 (E_RNA) where: Base-Base interactions energy: -290.006 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.789 local terms energy: -181.065651 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -436.196994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.196994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.196994 (E_RNA) where: Base-Base interactions energy: -251.082 where: short stacking energy: -136.706 Base-Backbone interact. energy: -0.822 local terms energy: -184.293803 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -350.819700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.819700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.819700 (E_RNA) where: Base-Base interactions energy: -215.195 where: short stacking energy: -99.054 Base-Backbone interact. energy: -0.353 local terms energy: -135.271753 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -334.639391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.639391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.639391 (E_RNA) where: Base-Base interactions energy: -206.938 where: short stacking energy: -83.906 Base-Backbone interact. energy: -0.722 local terms energy: -126.979316 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -14.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -189.033533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.033533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.033533 (E_RNA) where: Base-Base interactions energy: -70.901 where: short stacking energy: -63.588 Base-Backbone interact. energy: 0.667 local terms energy: -118.799524 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: 5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -192.600532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.600532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.600532 (E_RNA) where: Base-Base interactions energy: -64.684 where: short stacking energy: -51.186 Base-Backbone interact. energy: -0.521 local terms energy: -127.395928 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: 6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -667.389976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.389976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.389976 (E_RNA) where: Base-Base interactions energy: -453.477 where: short stacking energy: -196.393 Base-Backbone interact. energy: -1.589 local terms energy: -212.323226 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -51.675 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: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -677.706327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.706327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.706327 (E_RNA) where: Base-Base interactions energy: -477.542 where: short stacking energy: -203.386 Base-Backbone interact. energy: -0.476 local terms energy: -199.688397 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -632.632353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.632353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.632353 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -207.151 Base-Backbone interact. energy: -0.546 local terms energy: -212.593400 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -64.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -614.596215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.596215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.596215 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -166.332 Base-Backbone interact. energy: 0.013 local terms energy: -195.242939 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -489.739439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739439 (E_RNA) where: Base-Base interactions energy: -309.828 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.548 local terms energy: -179.362966 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -451.747287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.747287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.747287 (E_RNA) where: Base-Base interactions energy: -276.124 where: short stacking energy: -141.441 Base-Backbone interact. energy: -1.125 local terms energy: -174.498136 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -348.289194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.289194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.289194 (E_RNA) where: Base-Base interactions energy: -199.000 where: short stacking energy: -108.943 Base-Backbone interact. energy: 0.075 local terms energy: -149.364481 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -14.471 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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -388.482590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.482590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.482590 (E_RNA) where: Base-Base interactions energy: -226.879 where: short stacking energy: -130.550 Base-Backbone interact. energy: 5.318 local terms energy: -166.920766 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -190.783702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.783702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.783702 (E_RNA) where: Base-Base interactions energy: -63.259 where: short stacking energy: -52.316 Base-Backbone interact. energy: -0.556 local terms energy: -126.968440 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -186.630374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.630374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.630374 (E_RNA) where: Base-Base interactions energy: -60.555 where: short stacking energy: -47.344 Base-Backbone interact. energy: -1.345 local terms energy: -124.729866 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: 12.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -701.400992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.400992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.400992 (E_RNA) where: Base-Base interactions energy: -488.088 where: short stacking energy: -215.417 Base-Backbone interact. energy: -0.447 local terms energy: -212.866162 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -59.762 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -659.751374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.751374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.751374 (E_RNA) where: Base-Base interactions energy: -449.883 where: short stacking energy: -191.490 Base-Backbone interact. energy: -0.433 local terms energy: -209.435661 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -627.780539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.780539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.780539 (E_RNA) where: Base-Base interactions energy: -432.113 where: short stacking energy: -205.421 Base-Backbone interact. energy: -0.197 local terms energy: -195.470651 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -629.172713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.172713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.172713 (E_RNA) where: Base-Base interactions energy: -445.229 where: short stacking energy: -176.482 Base-Backbone interact. energy: -2.110 local terms energy: -181.833881 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -490.181566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.181566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.181566 (E_RNA) where: Base-Base interactions energy: -314.957 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.658 local terms energy: -174.566032 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -407.088660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.088660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.088660 (E_RNA) where: Base-Base interactions energy: -239.715 where: short stacking energy: -112.275 Base-Backbone interact. energy: -0.394 local terms energy: -166.980280 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -24.430 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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -358.211407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.211407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.211407 (E_RNA) where: Base-Base interactions energy: -197.645 where: short stacking energy: -101.595 Base-Backbone interact. energy: -0.208 local terms energy: -160.357755 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -355.674633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.674633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.674633 (E_RNA) where: Base-Base interactions energy: -216.563 where: short stacking energy: -124.002 Base-Backbone interact. energy: -0.669 local terms energy: -138.443199 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -16.218 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -197.540486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.540486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.540486 (E_RNA) where: Base-Base interactions energy: -85.322 where: short stacking energy: -66.491 Base-Backbone interact. energy: 0.501 local terms energy: -112.719151 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: 1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -189.531181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.531181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.531181 (E_RNA) where: Base-Base interactions energy: -54.469 where: short stacking energy: -53.186 Base-Backbone interact. energy: -0.537 local terms energy: -134.524725 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: 2.128 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: 95 Temperature: 0.900000 Total energy: -705.670381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.670381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.670381 (E_RNA) where: Base-Base interactions energy: -485.106 where: short stacking energy: -201.150 Base-Backbone interact. energy: -0.650 local terms energy: -219.914295 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -658.474919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.474919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.474919 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -183.262 Base-Backbone interact. energy: -0.610 local terms energy: -216.555386 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -627.634380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.634380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.634380 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -223.063 Base-Backbone interact. energy: 0.652 local terms energy: -200.347200 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -69.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -625.066032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.066032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.066032 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -185.706 Base-Backbone interact. energy: -1.764 local terms energy: -183.180165 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -516.177002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.177002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.177002 (E_RNA) where: Base-Base interactions energy: -325.854 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.272 local terms energy: -190.050808 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -367.991563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.991563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.991563 (E_RNA) where: Base-Base interactions energy: -216.757 where: short stacking energy: -116.617 Base-Backbone interact. energy: 0.702 local terms energy: -151.936746 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -15.101 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: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -378.219610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.219610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.219610 (E_RNA) where: Base-Base interactions energy: -228.300 where: short stacking energy: -118.156 Base-Backbone interact. energy: 0.445 local terms energy: -150.364032 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -332.169236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.169236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.169236 (E_RNA) where: Base-Base interactions energy: -201.266 where: short stacking energy: -107.150 Base-Backbone interact. energy: 1.751 local terms energy: -132.654231 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -248.820424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.820424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.820424 (E_RNA) where: Base-Base interactions energy: -124.392 where: short stacking energy: -66.978 Base-Backbone interact. energy: -0.704 local terms energy: -123.724977 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -23.467 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: 95 Temperature: 1.350000 Total energy: -180.781587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.781587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.781587 (E_RNA) where: Base-Base interactions energy: -75.630 where: short stacking energy: -50.085 Base-Backbone interact. energy: -1.012 local terms energy: -104.139366 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: 7.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -693.206500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.206500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.206500 (E_RNA) where: Base-Base interactions energy: -483.095 where: short stacking energy: -194.520 Base-Backbone interact. energy: -0.704 local terms energy: -209.407117 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -51.142 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -661.991349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.991349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.991349 (E_RNA) where: Base-Base interactions energy: -447.293 where: short stacking energy: -201.980 Base-Backbone interact. energy: -0.190 local terms energy: -214.508811 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -634.182997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.182997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.182997 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -181.422 Base-Backbone interact. energy: 0.035 local terms energy: -197.691323 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -586.422068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.422068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.422068 (E_RNA) where: Base-Base interactions energy: -380.470 where: short stacking energy: -191.794 Base-Backbone interact. energy: 0.141 local terms energy: -206.092803 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -57.001 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: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -489.749434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.749434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.749434 (E_RNA) where: Base-Base interactions energy: -324.862 where: short stacking energy: -138.700 Base-Backbone interact. energy: -1.076 local terms energy: -163.811038 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -375.095132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.095132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.095132 (E_RNA) where: Base-Base interactions energy: -207.010 where: short stacking energy: -113.632 Base-Backbone interact. energy: 1.037 local terms energy: -169.122018 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -24.372 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -385.081789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.081789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.081789 (E_RNA) where: Base-Base interactions energy: -232.284 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.742 local terms energy: -152.055517 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -351.982268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.982268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.982268 (E_RNA) where: Base-Base interactions energy: -197.294 where: short stacking energy: -103.836 Base-Backbone interact. energy: -0.248 local terms energy: -154.439446 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -275.595082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.595082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.595082 (E_RNA) where: Base-Base interactions energy: -130.756 where: short stacking energy: -71.224 Base-Backbone interact. energy: 1.488 local terms energy: -146.326628 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -12.425 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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -161.752673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.752673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.752673 (E_RNA) where: Base-Base interactions energy: -50.021 where: short stacking energy: -43.241 Base-Backbone interact. energy: 3.491 local terms energy: -115.221805 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: 3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -706.484109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.484109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.484109 (E_RNA) where: Base-Base interactions energy: -488.325 where: short stacking energy: -191.663 Base-Backbone interact. energy: -0.289 local terms energy: -217.869662 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -654.688849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.688849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.688849 (E_RNA) where: Base-Base interactions energy: -446.454 where: short stacking energy: -185.355 Base-Backbone interact. energy: -1.030 local terms energy: -207.205081 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -638.856987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.856987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.856987 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -193.133 Base-Backbone interact. energy: -0.203 local terms energy: -206.592056 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -52.655 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: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -566.329887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.329887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.329887 (E_RNA) where: Base-Base interactions energy: -375.054 where: short stacking energy: -188.638 Base-Backbone interact. energy: 0.192 local terms energy: -191.468280 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -512.200099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.200099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.200099 (E_RNA) where: Base-Base interactions energy: -343.229 where: short stacking energy: -152.474 Base-Backbone interact. energy: -1.110 local terms energy: -167.860610 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -438.255415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.255415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.255415 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -151.587 Base-Backbone interact. energy: -1.409 local terms energy: -171.749806 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -371.746541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.746541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.746541 (E_RNA) where: Base-Base interactions energy: -227.867 where: short stacking energy: -128.179 Base-Backbone interact. energy: 0.137 local terms energy: -144.015827 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -351.947838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.947838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.947838 (E_RNA) where: Base-Base interactions energy: -196.976 where: short stacking energy: -97.682 Base-Backbone interact. energy: 2.101 local terms energy: -157.072670 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -309.526364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.526364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.526364 (E_RNA) where: Base-Base interactions energy: -166.493 where: short stacking energy: -90.888 Base-Backbone interact. energy: 0.802 local terms energy: -143.834611 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -10.696 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: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -199.296312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.296312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.296312 (E_RNA) where: Base-Base interactions energy: -87.523 where: short stacking energy: -68.227 Base-Backbone interact. energy: -0.983 local terms energy: -110.790114 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: 0.100 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -698.812166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.812166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.812166 (E_RNA) where: Base-Base interactions energy: -493.766 where: short stacking energy: -187.626 Base-Backbone interact. energy: 0.412 local terms energy: -205.457692 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -53.997 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: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -660.593530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.593530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.593530 (E_RNA) where: Base-Base interactions energy: -459.855 where: short stacking energy: -194.350 Base-Backbone interact. energy: -0.687 local terms energy: -200.051508 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -638.523031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.523031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.523031 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -189.779 Base-Backbone interact. energy: -1.039 local terms energy: -196.327204 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -600.866088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.866088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.866088 (E_RNA) where: Base-Base interactions energy: -381.385 where: short stacking energy: -190.884 Base-Backbone interact. energy: -0.800 local terms energy: -218.681010 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -58.815 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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -528.839995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.839995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.839995 (E_RNA) where: Base-Base interactions energy: -343.509 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.180 local terms energy: -185.150884 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -374.201064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.201064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.201064 (E_RNA) where: Base-Base interactions energy: -223.899 where: short stacking energy: -114.929 Base-Backbone interact. energy: -0.740 local terms energy: -149.561896 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -381.531946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.531946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.531946 (E_RNA) where: Base-Base interactions energy: -208.247 where: short stacking energy: -97.908 Base-Backbone interact. energy: -0.440 local terms energy: -172.844868 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -17.260 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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -362.866362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.866362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.866362 (E_RNA) where: Base-Base interactions energy: -233.085 where: short stacking energy: -112.719 Base-Backbone interact. energy: -0.617 local terms energy: -129.164399 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -305.651287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.651287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.651287 (E_RNA) where: Base-Base interactions energy: -165.095 where: short stacking energy: -83.780 Base-Backbone interact. energy: -0.377 local terms energy: -140.179455 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -181.540152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.540152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.540152 (E_RNA) where: Base-Base interactions energy: -54.901 where: short stacking energy: -48.361 Base-Backbone interact. energy: 0.559 local terms energy: -127.198225 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: 17.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -710.341985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.341985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.341985 (E_RNA) where: Base-Base interactions energy: -485.646 where: short stacking energy: -206.206 Base-Backbone interact. energy: 1.401 local terms energy: -226.096955 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -57.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -651.727186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.727186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.727186 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -198.575 Base-Backbone interact. energy: 1.197 local terms energy: -215.196171 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -56.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -657.945154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.945154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.945154 (E_RNA) where: Base-Base interactions energy: -451.382 where: short stacking energy: -193.321 Base-Backbone interact. energy: -1.826 local terms energy: -204.736758 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -603.044109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.044109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.044109 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -197.422 Base-Backbone interact. energy: -0.696 local terms energy: -203.783145 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -59.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -502.834570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.834570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.834570 (E_RNA) where: Base-Base interactions energy: -332.364 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.240 local terms energy: -170.229927 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -435.786258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.786258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.786258 (E_RNA) where: Base-Base interactions energy: -274.427 where: short stacking energy: -119.088 Base-Backbone interact. energy: -2.615 local terms energy: -158.744308 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -371.971083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.971083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.971083 (E_RNA) where: Base-Base interactions energy: -220.160 where: short stacking energy: -113.217 Base-Backbone interact. energy: -0.624 local terms energy: -151.186605 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -382.946636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.946636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.946636 (E_RNA) where: Base-Base interactions energy: -230.500 where: short stacking energy: -115.293 Base-Backbone interact. energy: -0.736 local terms energy: -151.710747 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -27.994 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -320.911308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.911308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.911308 (E_RNA) where: Base-Base interactions energy: -192.089 where: short stacking energy: -92.258 Base-Backbone interact. energy: -0.487 local terms energy: -128.335020 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -18.981 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: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -196.979327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.979327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.979327 (E_RNA) where: Base-Base interactions energy: -78.993 where: short stacking energy: -66.763 Base-Backbone interact. energy: -0.801 local terms energy: -117.185249 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -701.832611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.832611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.832611 (E_RNA) where: Base-Base interactions energy: -483.997 where: short stacking energy: -211.489 Base-Backbone interact. energy: -0.622 local terms energy: -217.213372 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -59.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -647.041101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.041101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.041101 (E_RNA) where: Base-Base interactions energy: -441.242 where: short stacking energy: -185.201 Base-Backbone interact. energy: -0.612 local terms energy: -205.186541 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -50.886 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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -611.940240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.940240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.940240 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -203.759 Base-Backbone interact. energy: -0.091 local terms energy: -210.713660 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -54.235 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: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -652.956977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.956977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.956977 (E_RNA) where: Base-Base interactions energy: -453.104 where: short stacking energy: -200.274 Base-Backbone interact. energy: -1.241 local terms energy: -198.611798 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -57.075 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: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -549.015334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.015334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.015334 (E_RNA) where: Base-Base interactions energy: -374.960 where: short stacking energy: -165.796 Base-Backbone interact. energy: 1.610 local terms energy: -175.665240 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -406.545887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.545887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.545887 (E_RNA) where: Base-Base interactions energy: -239.287 where: short stacking energy: -126.262 Base-Backbone interact. energy: -1.133 local terms energy: -166.125561 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -419.060734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.060734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.060734 (E_RNA) where: Base-Base interactions energy: -251.129 where: short stacking energy: -131.078 Base-Backbone interact. energy: 1.672 local terms energy: -169.603953 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -32.660 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: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -327.014174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.014174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.014174 (E_RNA) where: Base-Base interactions energy: -184.018 where: short stacking energy: -97.452 Base-Backbone interact. energy: -1.369 local terms energy: -141.626778 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -14.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -336.968676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.968676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.968676 (E_RNA) where: Base-Base interactions energy: -196.485 where: short stacking energy: -99.575 Base-Backbone interact. energy: -0.580 local terms energy: -139.904093 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -18.181 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: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -197.070636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.070636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.070636 (E_RNA) where: Base-Base interactions energy: -73.546 where: short stacking energy: -70.238 Base-Backbone interact. energy: -1.319 local terms energy: -122.206155 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -699.102832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.102832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.102832 (E_RNA) where: Base-Base interactions energy: -471.992 where: short stacking energy: -199.807 Base-Backbone interact. energy: -0.284 local terms energy: -226.826460 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -51.437 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: 101 Temperature: 0.950000 Total energy: -655.212158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.212158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.212158 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -199.108 Base-Backbone interact. energy: 1.248 local terms energy: -212.299111 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -57.107 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: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -646.173402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.173402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.173402 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -212.706 Base-Backbone interact. energy: -0.141 local terms energy: -220.117726 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -62.401 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -630.401952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.401952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.401952 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -183.060 Base-Backbone interact. energy: -0.106 local terms energy: -213.503154 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -49.013 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -542.020938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.020938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.020938 (E_RNA) where: Base-Base interactions energy: -369.217 where: short stacking energy: -150.515 Base-Backbone interact. energy: -1.051 local terms energy: -171.753554 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -34.124 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: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -428.498664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.498664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.498664 (E_RNA) where: Base-Base interactions energy: -266.805 where: short stacking energy: -129.826 Base-Backbone interact. energy: 1.045 local terms energy: -162.738425 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -353.126490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.126490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.126490 (E_RNA) where: Base-Base interactions energy: -206.460 where: short stacking energy: -101.956 Base-Backbone interact. energy: -0.732 local terms energy: -145.934616 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -18.279 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: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -346.506557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.506557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.506557 (E_RNA) where: Base-Base interactions energy: -204.234 where: short stacking energy: -113.814 Base-Backbone interact. energy: -1.440 local terms energy: -140.832351 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -15.856 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: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -302.738767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.738767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.738767 (E_RNA) where: Base-Base interactions energy: -185.974 where: short stacking energy: -72.357 Base-Backbone interact. energy: -0.523 local terms energy: -116.242128 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -19.170 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: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -166.717406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.717406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.717406 (E_RNA) where: Base-Base interactions energy: -55.074 where: short stacking energy: -47.274 Base-Backbone interact. energy: -0.740 local terms energy: -110.903886 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: 4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -718.194096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.194096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.194096 (E_RNA) where: Base-Base interactions energy: -505.761 where: short stacking energy: -211.816 Base-Backbone interact. energy: -1.147 local terms energy: -211.285650 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -52.414 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: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -678.997400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.997400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.997400 (E_RNA) where: Base-Base interactions energy: -461.056 where: short stacking energy: -191.949 Base-Backbone interact. energy: -0.771 local terms energy: -217.170252 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -56.063 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -650.745515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.745515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.745515 (E_RNA) where: Base-Base interactions energy: -452.610 where: short stacking energy: -189.162 Base-Backbone interact. energy: -0.478 local terms energy: -197.657011 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -599.023671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.023671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.023671 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -182.866 Base-Backbone interact. energy: -0.162 local terms energy: -189.219992 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -546.129008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.129008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.129008 (E_RNA) where: Base-Base interactions energy: -367.948 where: short stacking energy: -162.671 Base-Backbone interact. energy: -1.665 local terms energy: -176.515700 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -440.517199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.517199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.517199 (E_RNA) where: Base-Base interactions energy: -269.019 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.272 local terms energy: -171.226001 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -391.164115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.164115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.164115 (E_RNA) where: Base-Base interactions energy: -230.797 where: short stacking energy: -127.122 Base-Backbone interact. energy: -0.469 local terms energy: -159.898139 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -31.359 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -332.191772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.191772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.191772 (E_RNA) where: Base-Base interactions energy: -186.660 where: short stacking energy: -104.155 Base-Backbone interact. energy: -0.174 local terms energy: -145.358015 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -321.197679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.197679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.197679 (E_RNA) where: Base-Base interactions energy: -192.329 where: short stacking energy: -80.150 Base-Backbone interact. energy: 3.226 local terms energy: -132.095051 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -188.987070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.987070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.987070 (E_RNA) where: Base-Base interactions energy: -69.377 where: short stacking energy: -66.748 Base-Backbone interact. energy: 0.853 local terms energy: -120.463685 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -3.009 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: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -702.643413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.643413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.643413 (E_RNA) where: Base-Base interactions energy: -485.009 where: short stacking energy: -206.290 Base-Backbone interact. energy: 0.014 local terms energy: -217.647948 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -53.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -663.847588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.847588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.847588 (E_RNA) where: Base-Base interactions energy: -456.358 where: short stacking energy: -201.748 Base-Backbone interact. energy: 2.901 local terms energy: -210.389950 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -56.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -676.722183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.722183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.722183 (E_RNA) where: Base-Base interactions energy: -468.486 where: short stacking energy: -222.636 Base-Backbone interact. energy: -0.273 local terms energy: -207.962781 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -56.371 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -588.185471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.185471 (E_RNA) where: Base-Base interactions energy: -380.569 where: short stacking energy: -178.942 Base-Backbone interact. energy: -0.184 local terms energy: -207.432388 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -574.715639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.715639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.715639 (E_RNA) where: Base-Base interactions energy: -393.907 where: short stacking energy: -179.390 Base-Backbone interact. energy: -0.642 local terms energy: -180.167241 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -53.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -427.227187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.227187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.227187 (E_RNA) where: Base-Base interactions energy: -255.942 where: short stacking energy: -134.541 Base-Backbone interact. energy: -1.085 local terms energy: -170.200188 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -390.766050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.766050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.766050 (E_RNA) where: Base-Base interactions energy: -230.638 where: short stacking energy: -127.972 Base-Backbone interact. energy: -0.708 local terms energy: -159.420029 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -348.699872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.699872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.699872 (E_RNA) where: Base-Base interactions energy: -210.333 where: short stacking energy: -103.979 Base-Backbone interact. energy: -0.832 local terms energy: -137.534621 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -30.158 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: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -293.768352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.768352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.768352 (E_RNA) where: Base-Base interactions energy: -176.099 where: short stacking energy: -91.842 Base-Backbone interact. energy: 0.982 local terms energy: -118.651079 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -4.178 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: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -208.703353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.703353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.703353 (E_RNA) where: Base-Base interactions energy: -88.845 where: short stacking energy: -67.890 Base-Backbone interact. energy: -0.957 local terms energy: -118.901061 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.368 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: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -702.832926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.832926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.832926 (E_RNA) where: Base-Base interactions energy: -490.902 where: short stacking energy: -205.390 Base-Backbone interact. energy: 0.120 local terms energy: -212.050739 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -54.985 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: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -642.830764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.830764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.830764 (E_RNA) where: Base-Base interactions energy: -450.479 where: short stacking energy: -188.552 Base-Backbone interact. energy: 1.336 local terms energy: -193.688517 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -51.717 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -666.989950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.989950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.989950 (E_RNA) where: Base-Base interactions energy: -449.026 where: short stacking energy: -200.265 Base-Backbone interact. energy: -1.058 local terms energy: -216.906201 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -578.228772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.228772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.228772 (E_RNA) where: Base-Base interactions energy: -377.219 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.345 local terms energy: -200.664605 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -564.779180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.779180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779180 (E_RNA) where: Base-Base interactions energy: -379.731 where: short stacking energy: -164.545 Base-Backbone interact. energy: -1.227 local terms energy: -183.820962 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -48.121 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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -423.520591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.520591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.520591 (E_RNA) where: Base-Base interactions energy: -251.221 where: short stacking energy: -129.004 Base-Backbone interact. energy: 2.728 local terms energy: -175.027063 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -29.966 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -391.582662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.582662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.582662 (E_RNA) where: Base-Base interactions energy: -225.152 where: short stacking energy: -113.867 Base-Backbone interact. energy: 0.162 local terms energy: -166.592431 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -333.812637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.812637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.812637 (E_RNA) where: Base-Base interactions energy: -194.074 where: short stacking energy: -107.454 Base-Backbone interact. energy: 2.949 local terms energy: -142.687258 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -321.175669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.175669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.175669 (E_RNA) where: Base-Base interactions energy: -189.428 where: short stacking energy: -86.448 Base-Backbone interact. energy: -0.955 local terms energy: -130.791837 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -8.145 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: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -201.717638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.717638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.717638 (E_RNA) where: Base-Base interactions energy: -82.076 where: short stacking energy: -62.322 Base-Backbone interact. energy: -1.177 local terms energy: -118.464206 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -22.542 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: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -706.886408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.886408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.886408 (E_RNA) where: Base-Base interactions energy: -493.594 where: short stacking energy: -206.777 Base-Backbone interact. energy: -1.147 local terms energy: -212.144584 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -670.917654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.917654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.917654 (E_RNA) where: Base-Base interactions energy: -466.967 where: short stacking energy: -201.807 Base-Backbone interact. energy: 1.644 local terms energy: -205.593867 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -665.292630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.292630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.292630 (E_RNA) where: Base-Base interactions energy: -449.965 where: short stacking energy: -204.410 Base-Backbone interact. energy: -0.547 local terms energy: -214.780700 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -566.368514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.368514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.368514 (E_RNA) where: Base-Base interactions energy: -379.267 where: short stacking energy: -154.388 Base-Backbone interact. energy: 1.223 local terms energy: -188.324598 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -556.936269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.936269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.936269 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -173.812 Base-Backbone interact. energy: -0.515 local terms energy: -194.449584 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -50.463 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -451.165958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.165958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.165958 (E_RNA) where: Base-Base interactions energy: -274.796 where: short stacking energy: -146.694 Base-Backbone interact. energy: 2.558 local terms energy: -178.928465 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -39.647 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: 105 Temperature: 1.200000 Total energy: -386.059100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.059100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.059100 (E_RNA) where: Base-Base interactions energy: -241.373 where: short stacking energy: -108.570 Base-Backbone interact. energy: -1.935 local terms energy: -142.751218 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -324.808025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.808025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.808025 (E_RNA) where: Base-Base interactions energy: -190.891 where: short stacking energy: -103.584 Base-Backbone interact. energy: -1.228 local terms energy: -132.689030 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -305.170104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.170104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.170104 (E_RNA) where: Base-Base interactions energy: -179.285 where: short stacking energy: -96.782 Base-Backbone interact. energy: 0.244 local terms energy: -126.129556 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -191.386007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.386007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.386007 (E_RNA) where: Base-Base interactions energy: -75.672 where: short stacking energy: -61.775 Base-Backbone interact. energy: -0.465 local terms energy: -115.248318 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: 3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -701.246083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.246083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.246083 (E_RNA) where: Base-Base interactions energy: -483.388 where: short stacking energy: -187.784 Base-Backbone interact. energy: -0.567 local terms energy: -217.291591 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -51.624 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -674.537053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.537053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.537053 (E_RNA) where: Base-Base interactions energy: -462.152 where: short stacking energy: -198.236 Base-Backbone interact. energy: -0.392 local terms energy: -211.993253 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -674.340196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.340196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.340196 (E_RNA) where: Base-Base interactions energy: -469.548 where: short stacking energy: -212.792 Base-Backbone interact. energy: -1.637 local terms energy: -203.154799 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -55.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -586.390249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.390249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390249 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.629 local terms energy: -194.123924 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -42.473 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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -567.801284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.801284 (E_RNA) where: Base-Base interactions energy: -387.126 where: short stacking energy: -197.537 Base-Backbone interact. energy: 1.627 local terms energy: -182.302800 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -464.118122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.118122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.118122 (E_RNA) where: Base-Base interactions energy: -300.449 where: short stacking energy: -139.359 Base-Backbone interact. energy: 0.143 local terms energy: -163.812430 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -35.990 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: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -345.040819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.040819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.040819 (E_RNA) where: Base-Base interactions energy: -208.820 where: short stacking energy: -102.118 Base-Backbone interact. energy: -1.014 local terms energy: -135.206290 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -385.272955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.272955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.272955 (E_RNA) where: Base-Base interactions energy: -221.130 where: short stacking energy: -112.350 Base-Backbone interact. energy: -0.144 local terms energy: -163.999769 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -332.926466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.926466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.926466 (E_RNA) where: Base-Base interactions energy: -193.315 where: short stacking energy: -99.590 Base-Backbone interact. energy: -1.223 local terms energy: -138.389395 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -176.455633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.455633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.455633 (E_RNA) where: Base-Base interactions energy: -64.040 where: short stacking energy: -59.466 Base-Backbone interact. energy: -0.549 local terms energy: -111.866368 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -678.662841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.662841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.662841 (E_RNA) where: Base-Base interactions energy: -473.755 where: short stacking energy: -203.280 Base-Backbone interact. energy: -0.302 local terms energy: -204.605689 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -682.971546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.971546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.971546 (E_RNA) where: Base-Base interactions energy: -475.528 where: short stacking energy: -210.324 Base-Backbone interact. energy: 1.186 local terms energy: -208.629514 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -643.804484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.804484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.804484 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -187.621 Base-Backbone interact. energy: -1.119 local terms energy: -201.125303 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -53.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -589.013909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.013909 (E_RNA) where: Base-Base interactions energy: -394.391 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.393 local terms energy: -194.229651 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -572.680432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.680432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.680432 (E_RNA) where: Base-Base interactions energy: -387.755 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.397 local terms energy: -184.528354 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -442.081861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.081861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.081861 (E_RNA) where: Base-Base interactions energy: -281.043 where: short stacking energy: -125.535 Base-Backbone interact. energy: 0.144 local terms energy: -161.182941 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -342.719247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.719247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.719247 (E_RNA) where: Base-Base interactions energy: -191.672 where: short stacking energy: -99.753 Base-Backbone interact. energy: -0.708 local terms energy: -150.339269 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -385.856696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.856696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.856696 (E_RNA) where: Base-Base interactions energy: -240.109 where: short stacking energy: -119.040 Base-Backbone interact. energy: 0.970 local terms energy: -146.717330 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -20.482 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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -344.319905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.319905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.319905 (E_RNA) where: Base-Base interactions energy: -200.271 where: short stacking energy: -95.211 Base-Backbone interact. energy: -0.654 local terms energy: -143.395671 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -19.432 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: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -184.649510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.649510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.649510 (E_RNA) where: Base-Base interactions energy: -69.427 where: short stacking energy: -49.497 Base-Backbone interact. energy: 6.103 local terms energy: -121.325876 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -701.705606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.705606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.705606 (E_RNA) where: Base-Base interactions energy: -475.606 where: short stacking energy: -226.146 Base-Backbone interact. energy: -0.206 local terms energy: -225.893041 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -61.615 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: 108 Temperature: 0.950000 Total energy: -690.471103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.471103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.471103 (E_RNA) where: Base-Base interactions energy: -485.684 where: short stacking energy: -209.260 Base-Backbone interact. energy: -0.341 local terms energy: -204.446073 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -53.739 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -609.665913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.665913 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -201.538 Base-Backbone interact. energy: -0.215 local terms energy: -209.185804 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -618.740760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.740760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.740760 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -184.387 Base-Backbone interact. energy: 1.934 local terms energy: -184.777820 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -554.289297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.289297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.289297 (E_RNA) where: Base-Base interactions energy: -370.204 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.615 local terms energy: -183.469833 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -450.295261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.295261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.295261 (E_RNA) where: Base-Base interactions energy: -282.557 where: short stacking energy: -144.735 Base-Backbone interact. energy: 1.660 local terms energy: -169.397877 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -371.409387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.409387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.409387 (E_RNA) where: Base-Base interactions energy: -216.205 where: short stacking energy: -114.841 Base-Backbone interact. energy: -0.536 local terms energy: -154.669252 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -16.736 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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -322.039797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.039797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.039797 (E_RNA) where: Base-Base interactions energy: -172.150 where: short stacking energy: -91.621 Base-Backbone interact. energy: -0.374 local terms energy: -149.516271 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -9.430 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: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -250.061461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.061461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.061461 (E_RNA) where: Base-Base interactions energy: -115.642 where: short stacking energy: -74.555 Base-Backbone interact. energy: -0.162 local terms energy: -134.257320 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -26.221 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: 108 Temperature: 1.350000 Total energy: -181.371983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.371983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.371983 (E_RNA) where: Base-Base interactions energy: -76.337 where: short stacking energy: -49.870 Base-Backbone interact. energy: -1.210 local terms energy: -103.824560 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -17.465 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: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -704.109253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.109253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.109253 (E_RNA) where: Base-Base interactions energy: -488.882 where: short stacking energy: -224.754 Base-Backbone interact. energy: -0.317 local terms energy: -214.910898 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -58.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -665.049726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.049726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.049726 (E_RNA) where: Base-Base interactions energy: -454.796 where: short stacking energy: -199.373 Base-Backbone interact. energy: -0.028 local terms energy: -210.226312 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -618.319484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.319484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.319484 (E_RNA) where: Base-Base interactions energy: -420.936 where: short stacking energy: -193.335 Base-Backbone interact. energy: -0.759 local terms energy: -196.624658 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -608.765912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.765912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.765912 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -179.970 Base-Backbone interact. energy: -0.583 local terms energy: -185.231640 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -564.710460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.710460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710460 (E_RNA) where: Base-Base interactions energy: -380.424 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.722 local terms energy: -183.564274 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -46.412 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: 109 Temperature: 1.150000 Total energy: -527.436554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.436554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.436554 (E_RNA) where: Base-Base interactions energy: -346.284 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.346 local terms energy: -180.806577 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -394.057966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.057966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.057966 (E_RNA) where: Base-Base interactions energy: -233.830 where: short stacking energy: -126.708 Base-Backbone interact. energy: -1.076 local terms energy: -159.152275 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -31.587 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: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -334.947096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.947096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.947096 (E_RNA) where: Base-Base interactions energy: -190.046 where: short stacking energy: -90.612 Base-Backbone interact. energy: -0.838 local terms energy: -144.063816 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -11.883 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: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -248.179134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.179134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.179134 (E_RNA) where: Base-Base interactions energy: -129.367 where: short stacking energy: -73.066 Base-Backbone interact. energy: 0.890 local terms energy: -119.701984 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -177.622985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.622985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.622985 (E_RNA) where: Base-Base interactions energy: -60.345 where: short stacking energy: -45.094 Base-Backbone interact. energy: -0.235 local terms energy: -117.043209 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: 10.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -688.397317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.397317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.397317 (E_RNA) where: Base-Base interactions energy: -465.459 where: short stacking energy: -215.740 Base-Backbone interact. energy: -0.198 local terms energy: -222.740193 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -56.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -685.346801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.346801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.346801 (E_RNA) where: Base-Base interactions energy: -474.309 where: short stacking energy: -199.104 Base-Backbone interact. energy: 0.235 local terms energy: -211.272187 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -634.700674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.700674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.700674 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -186.492 Base-Backbone interact. energy: -0.333 local terms energy: -202.541361 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -46.201 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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -597.049563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.049563 (E_RNA) where: Base-Base interactions energy: -392.430 where: short stacking energy: -188.516 Base-Backbone interact. energy: -0.567 local terms energy: -204.052778 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -59.035 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: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -536.955558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.955558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.955558 (E_RNA) where: Base-Base interactions energy: -353.230 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.543 local terms energy: -183.182591 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -553.738805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.738805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.738805 (E_RNA) where: Base-Base interactions energy: -358.226 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.637 local terms energy: -194.876528 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -396.180661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.180661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.180661 (E_RNA) where: Base-Base interactions energy: -230.483 where: short stacking energy: -128.238 Base-Backbone interact. energy: 0.157 local terms energy: -165.854079 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -27.128 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: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -349.641071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.641071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.641071 (E_RNA) where: Base-Base interactions energy: -191.226 where: short stacking energy: -102.845 Base-Backbone interact. energy: -0.278 local terms energy: -158.136853 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -18.453 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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -187.587736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.587736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.587736 (E_RNA) where: Base-Base interactions energy: -70.533 where: short stacking energy: -58.363 Base-Backbone interact. energy: -1.297 local terms energy: -115.757796 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -10.813 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: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -227.001788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.001788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.001788 (E_RNA) where: Base-Base interactions energy: -106.305 where: short stacking energy: -60.661 Base-Backbone interact. energy: 1.488 local terms energy: -122.184961 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.516 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: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -699.172659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.172659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.172659 (E_RNA) where: Base-Base interactions energy: -472.748 where: short stacking energy: -220.297 Base-Backbone interact. energy: -0.094 local terms energy: -226.330407 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -60.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -687.163800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.163800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.163800 (E_RNA) where: Base-Base interactions energy: -486.126 where: short stacking energy: -205.389 Base-Backbone interact. energy: 0.051 local terms energy: -201.089588 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -58.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -610.477296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.477296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.477296 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.033 local terms energy: -191.051135 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -586.334660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.334660 (E_RNA) where: Base-Base interactions energy: -370.056 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.536 local terms energy: -215.742839 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -554.496586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.496586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.496586 (E_RNA) where: Base-Base interactions energy: -367.715 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.818 local terms energy: -185.963730 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -560.332758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.332758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.332758 (E_RNA) where: Base-Base interactions energy: -379.422 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.053 local terms energy: -180.858205 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -412.383566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.383566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.383566 (E_RNA) where: Base-Base interactions energy: -245.753 where: short stacking energy: -132.933 Base-Backbone interact. energy: -0.294 local terms energy: -166.336421 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -352.630754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.630754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.630754 (E_RNA) where: Base-Base interactions energy: -185.347 where: short stacking energy: -100.983 Base-Backbone interact. energy: -1.260 local terms energy: -166.024310 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -196.947466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.947466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.947466 (E_RNA) where: Base-Base interactions energy: -72.329 where: short stacking energy: -44.074 Base-Backbone interact. energy: -0.816 local terms energy: -123.802956 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: 4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -292.642410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.642410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.642410 (E_RNA) where: Base-Base interactions energy: -164.585 where: short stacking energy: -92.705 Base-Backbone interact. energy: 0.376 local terms energy: -128.433594 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -21.391 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: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -694.180951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.180951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.180951 (E_RNA) where: Base-Base interactions energy: -484.286 where: short stacking energy: -199.521 Base-Backbone interact. energy: 1.026 local terms energy: -210.920571 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -55.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -682.366517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.366517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.366517 (E_RNA) where: Base-Base interactions energy: -460.888 where: short stacking energy: -212.582 Base-Backbone interact. energy: 0.057 local terms energy: -221.535588 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -61.063 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: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -619.073609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.073609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.073609 (E_RNA) where: Base-Base interactions energy: -412.133 where: short stacking energy: -176.131 Base-Backbone interact. energy: -1.400 local terms energy: -205.540629 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -603.607004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.607004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.607004 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -200.341 Base-Backbone interact. energy: 0.876 local terms energy: -210.223478 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -59.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -551.957757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.957757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.957757 (E_RNA) where: Base-Base interactions energy: -366.288 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.356 local terms energy: -185.313490 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -504.840751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.840751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.840751 (E_RNA) where: Base-Base interactions energy: -334.625 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.860 local terms energy: -169.356115 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -38.355 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: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -437.957160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.957160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.957160 (E_RNA) where: Base-Base interactions energy: -255.591 where: short stacking energy: -124.707 Base-Backbone interact. energy: -0.376 local terms energy: -181.989402 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -309.756224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.756224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.756224 (E_RNA) where: Base-Base interactions energy: -181.086 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.476 local terms energy: -128.194081 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -286.461035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.461035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.461035 (E_RNA) where: Base-Base interactions energy: -156.028 where: short stacking energy: -80.494 Base-Backbone interact. energy: -0.775 local terms energy: -129.657518 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -178.575178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.575178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.575178 (E_RNA) where: Base-Base interactions energy: -59.278 where: short stacking energy: -52.040 Base-Backbone interact. energy: 2.615 local terms energy: -121.912674 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -692.214141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.214141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.214141 (E_RNA) where: Base-Base interactions energy: -471.173 where: short stacking energy: -212.080 Base-Backbone interact. energy: -0.610 local terms energy: -220.431223 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -59.393 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: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -681.158609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.158609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.158609 (E_RNA) where: Base-Base interactions energy: -462.829 where: short stacking energy: -208.654 Base-Backbone interact. energy: -0.364 local terms energy: -217.965320 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -646.683079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.683079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.683079 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -189.653 Base-Backbone interact. energy: -0.223 local terms energy: -216.439579 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -547.583337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.583337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.583337 (E_RNA) where: Base-Base interactions energy: -356.023 where: short stacking energy: -180.938 Base-Backbone interact. energy: -0.075 local terms energy: -191.485258 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -558.199621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.199621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.199621 (E_RNA) where: Base-Base interactions energy: -360.106 where: short stacking energy: -163.035 Base-Backbone interact. energy: 0.577 local terms energy: -198.670724 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -510.698589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.698589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.698589 (E_RNA) where: Base-Base interactions energy: -334.638 where: short stacking energy: -138.317 Base-Backbone interact. energy: -0.475 local terms energy: -175.586417 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -427.768921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.768921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.768921 (E_RNA) where: Base-Base interactions energy: -260.846 where: short stacking energy: -133.706 Base-Backbone interact. energy: -2.333 local terms energy: -164.590079 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -325.987426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.987426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.987426 (E_RNA) where: Base-Base interactions energy: -193.345 where: short stacking energy: -110.943 Base-Backbone interact. energy: -0.964 local terms energy: -131.677912 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -20.630 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: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -253.268332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.268332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.268332 (E_RNA) where: Base-Base interactions energy: -121.327 where: short stacking energy: -81.816 Base-Backbone interact. energy: -1.266 local terms energy: -130.675031 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -20.836 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -177.569779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.569779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.569779 (E_RNA) where: Base-Base interactions energy: -70.349 where: short stacking energy: -60.299 Base-Backbone interact. energy: -2.071 local terms energy: -105.149716 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: 7.027 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: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -696.441350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.441350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.441350 (E_RNA) where: Base-Base interactions energy: -487.747 where: short stacking energy: -204.261 Base-Backbone interact. energy: 0.846 local terms energy: -209.539661 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -679.417433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.417433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.417433 (E_RNA) where: Base-Base interactions energy: -471.630 where: short stacking energy: -209.910 Base-Backbone interact. energy: -0.471 local terms energy: -207.315818 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -55.290 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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -654.363996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.363996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.363996 (E_RNA) where: Base-Base interactions energy: -446.183 where: short stacking energy: -198.033 Base-Backbone interact. energy: -1.170 local terms energy: -207.011084 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -56.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -578.332640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.332640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332640 (E_RNA) where: Base-Base interactions energy: -384.124 where: short stacking energy: -181.082 Base-Backbone interact. energy: 2.422 local terms energy: -196.631090 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -576.982369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.982369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.982369 (E_RNA) where: Base-Base interactions energy: -374.040 where: short stacking energy: -173.527 Base-Backbone interact. energy: -0.643 local terms energy: -202.299361 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -518.910375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.910375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.910375 (E_RNA) where: Base-Base interactions energy: -339.408 where: short stacking energy: -138.958 Base-Backbone interact. energy: -0.825 local terms energy: -178.677374 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -425.837534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.837534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.837534 (E_RNA) where: Base-Base interactions energy: -261.742 where: short stacking energy: -128.916 Base-Backbone interact. energy: 0.319 local terms energy: -164.414440 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -361.170673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.170673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.170673 (E_RNA) where: Base-Base interactions energy: -221.954 where: short stacking energy: -115.212 Base-Backbone interact. energy: -0.385 local terms energy: -138.831267 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -263.753049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.753049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.753049 (E_RNA) where: Base-Base interactions energy: -137.483 where: short stacking energy: -88.526 Base-Backbone interact. energy: -0.350 local terms energy: -125.919959 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -15.125 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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -184.064130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.064130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.064130 (E_RNA) where: Base-Base interactions energy: -71.925 where: short stacking energy: -54.807 Base-Backbone interact. energy: -2.685 local terms energy: -109.454127 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -697.318536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.318536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.318536 (E_RNA) where: Base-Base interactions energy: -478.653 where: short stacking energy: -216.917 Base-Backbone interact. energy: -0.825 local terms energy: -217.840164 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -680.313538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.313538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.313538 (E_RNA) where: Base-Base interactions energy: -456.163 where: short stacking energy: -206.432 Base-Backbone interact. energy: -0.571 local terms energy: -223.579481 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -55.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -640.867289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.867289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.867289 (E_RNA) where: Base-Base interactions energy: -432.389 where: short stacking energy: -182.812 Base-Backbone interact. energy: -0.813 local terms energy: -207.665351 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -57.262 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -596.131705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.131705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.131705 (E_RNA) where: Base-Base interactions energy: -401.708 where: short stacking energy: -190.585 Base-Backbone interact. energy: -0.230 local terms energy: -194.193150 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -55.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -523.903815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.903815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.903815 (E_RNA) where: Base-Base interactions energy: -332.841 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.195 local terms energy: -190.867578 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -532.932059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.932059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.932059 (E_RNA) where: Base-Base interactions energy: -347.068 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.374 local terms energy: -185.490665 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -442.259901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.259901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.259901 (E_RNA) where: Base-Base interactions energy: -259.415 where: short stacking energy: -140.798 Base-Backbone interact. energy: -1.487 local terms energy: -181.357936 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -39.860 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: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -326.242786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.242786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.242786 (E_RNA) where: Base-Base interactions energy: -173.409 where: short stacking energy: -74.327 Base-Backbone interact. energy: 2.169 local terms energy: -155.002465 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -22.889 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: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -264.842913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.842913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.842913 (E_RNA) where: Base-Base interactions energy: -143.450 where: short stacking energy: -86.161 Base-Backbone interact. energy: 0.347 local terms energy: -121.740285 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -6.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -170.721069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.721069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.721069 (E_RNA) where: Base-Base interactions energy: -69.722 where: short stacking energy: -60.937 Base-Backbone interact. energy: 0.186 local terms energy: -101.184523 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -16.913 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -694.664919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.664919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.664919 (E_RNA) where: Base-Base interactions energy: -474.925 where: short stacking energy: -224.408 Base-Backbone interact. energy: -0.513 local terms energy: -219.227380 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -60.035 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: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -653.796019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.796019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.796019 (E_RNA) where: Base-Base interactions energy: -454.994 where: short stacking energy: -180.887 Base-Backbone interact. energy: -0.910 local terms energy: -197.891955 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -58.193 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: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -642.230362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.230362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.230362 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -201.353 Base-Backbone interact. energy: -0.263 local terms energy: -202.265079 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -55.827 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: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -582.737812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.737812 (E_RNA) where: Base-Base interactions energy: -376.748 where: short stacking energy: -183.694 Base-Backbone interact. energy: -0.455 local terms energy: -205.535270 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -555.415485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.415485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.415485 (E_RNA) where: Base-Base interactions energy: -371.691 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.770 local terms energy: -182.954457 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -46.818 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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -513.909497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.909497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.909497 (E_RNA) where: Base-Base interactions energy: -326.296 where: short stacking energy: -144.612 Base-Backbone interact. energy: -2.808 local terms energy: -184.805471 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -454.793398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.793398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.793398 (E_RNA) where: Base-Base interactions energy: -281.733 where: short stacking energy: -148.430 Base-Backbone interact. energy: -1.052 local terms energy: -172.008750 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -44.128 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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -337.884351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.884351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.884351 (E_RNA) where: Base-Base interactions energy: -188.550 where: short stacking energy: -107.689 Base-Backbone interact. energy: -0.810 local terms energy: -148.524176 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -272.422364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.422364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.422364 (E_RNA) where: Base-Base interactions energy: -150.847 where: short stacking energy: -96.500 Base-Backbone interact. energy: -1.082 local terms energy: -120.493336 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -194.776363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.776363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.776363 (E_RNA) where: Base-Base interactions energy: -72.118 where: short stacking energy: -66.016 Base-Backbone interact. energy: -1.380 local terms energy: -121.278546 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -698.614313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.614313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.614313 (E_RNA) where: Base-Base interactions energy: -468.679 where: short stacking energy: -222.405 Base-Backbone interact. energy: -1.724 local terms energy: -228.210374 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -61.713 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: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -645.570375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.570375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.570375 (E_RNA) where: Base-Base interactions energy: -455.399 where: short stacking energy: -187.986 Base-Backbone interact. energy: -0.448 local terms energy: -189.723133 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -602.987892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.987892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.987892 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.495 local terms energy: -193.063211 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -41.273 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: 117 Temperature: 1.050000 Total energy: -575.669585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.669585 (E_RNA) where: Base-Base interactions energy: -384.761 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.468 local terms energy: -190.440318 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -41.405 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -569.503163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.503163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.503163 (E_RNA) where: Base-Base interactions energy: -370.650 where: short stacking energy: -195.782 Base-Backbone interact. energy: -1.040 local terms energy: -197.813285 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -471.263806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.263806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.263806 (E_RNA) where: Base-Base interactions energy: -303.786 where: short stacking energy: -149.854 Base-Backbone interact. energy: -1.002 local terms energy: -166.476143 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -38.970 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: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -429.917587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.917587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.917587 (E_RNA) where: Base-Base interactions energy: -258.729 where: short stacking energy: -134.782 Base-Backbone interact. energy: -0.340 local terms energy: -170.848505 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -398.315665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.315665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.315665 (E_RNA) where: Base-Base interactions energy: -245.661 where: short stacking energy: -124.501 Base-Backbone interact. energy: 0.848 local terms energy: -153.502640 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -264.417722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.417722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.417722 (E_RNA) where: Base-Base interactions energy: -139.626 where: short stacking energy: -72.493 Base-Backbone interact. energy: -1.776 local terms energy: -123.015682 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -188.306850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.306850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.306850 (E_RNA) where: Base-Base interactions energy: -71.994 where: short stacking energy: -56.336 Base-Backbone interact. energy: 1.151 local terms energy: -117.464371 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -10.925 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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -711.717000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.717000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.717000 (E_RNA) where: Base-Base interactions energy: -482.413 where: short stacking energy: -228.337 Base-Backbone interact. energy: -0.665 local terms energy: -228.638606 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -64.157 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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -670.688127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.688127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.688127 (E_RNA) where: Base-Base interactions energy: -462.913 where: short stacking energy: -179.529 Base-Backbone interact. energy: -0.936 local terms energy: -206.838936 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -624.807092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.807092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.807092 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -176.603 Base-Backbone interact. energy: -1.404 local terms energy: -188.083717 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -539.190959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.190959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.190959 (E_RNA) where: Base-Base interactions energy: -351.318 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.456 local terms energy: -187.417007 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -583.495620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.495620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.495620 (E_RNA) where: Base-Base interactions energy: -383.806 where: short stacking energy: -189.374 Base-Backbone interact. energy: -0.332 local terms energy: -199.357424 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -60.664 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: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -475.458196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.458196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.458196 (E_RNA) where: Base-Base interactions energy: -309.548 where: short stacking energy: -119.774 Base-Backbone interact. energy: -1.094 local terms energy: -164.816939 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -29.646 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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -477.067234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.067234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.067234 (E_RNA) where: Base-Base interactions energy: -317.142 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.657 local terms energy: -159.267500 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -391.310281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.310281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.310281 (E_RNA) where: Base-Base interactions energy: -234.643 where: short stacking energy: -123.832 Base-Backbone interact. energy: -0.091 local terms energy: -156.576164 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -26.508 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: 118 Temperature: 1.300000 Total energy: -315.778394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.778394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.778394 (E_RNA) where: Base-Base interactions energy: -177.398 where: short stacking energy: -107.717 Base-Backbone interact. energy: -0.865 local terms energy: -137.516164 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -212.044254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.044254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.044254 (E_RNA) where: Base-Base interactions energy: -86.275 where: short stacking energy: -53.883 Base-Backbone interact. energy: -0.448 local terms energy: -125.320628 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -28.179 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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -715.969431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.969431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.969431 (E_RNA) where: Base-Base interactions energy: -490.057 where: short stacking energy: -232.183 Base-Backbone interact. energy: -0.549 local terms energy: -225.362652 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -59.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -671.031926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.031926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.031926 (E_RNA) where: Base-Base interactions energy: -473.650 where: short stacking energy: -183.291 Base-Backbone interact. energy: 0.187 local terms energy: -197.568775 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -636.273720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.273720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.273720 (E_RNA) where: Base-Base interactions energy: -438.963 where: short stacking energy: -182.246 Base-Backbone interact. energy: 1.848 local terms energy: -199.159034 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -598.008897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.008897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.008897 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -181.776 Base-Backbone interact. energy: -0.407 local terms energy: -191.063389 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -539.769289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.769289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.769289 (E_RNA) where: Base-Base interactions energy: -359.644 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.656 local terms energy: -179.469461 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -515.429204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.429204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.429204 (E_RNA) where: Base-Base interactions energy: -317.043 where: short stacking energy: -159.961 Base-Backbone interact. energy: -2.223 local terms energy: -196.162829 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -47.192 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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -436.381575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.381575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.381575 (E_RNA) where: Base-Base interactions energy: -274.802 where: short stacking energy: -120.371 Base-Backbone interact. energy: -0.156 local terms energy: -161.423416 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -30.289 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -271.779379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.779379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.779379 (E_RNA) where: Base-Base interactions energy: -151.566 where: short stacking energy: -86.130 Base-Backbone interact. energy: -0.636 local terms energy: -119.577485 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -21.293 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: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -384.577696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.577696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.577696 (E_RNA) where: Base-Base interactions energy: -221.426 where: short stacking energy: -114.897 Base-Backbone interact. energy: 0.643 local terms energy: -163.794708 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -233.949590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.949590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.949590 (E_RNA) where: Base-Base interactions energy: -115.966 where: short stacking energy: -71.875 Base-Backbone interact. energy: 0.819 local terms energy: -118.802842 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -720.052268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.052268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.052268 (E_RNA) where: Base-Base interactions energy: -489.349 where: short stacking energy: -219.592 Base-Backbone interact. energy: -0.612 local terms energy: -230.091449 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -668.110965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.110965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.110965 (E_RNA) where: Base-Base interactions energy: -461.357 where: short stacking energy: -198.119 Base-Backbone interact. energy: -0.173 local terms energy: -206.581168 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -57.707 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: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -611.310291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.310291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.310291 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -177.806 Base-Backbone interact. energy: 0.243 local terms energy: -200.367533 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -45.749 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -591.597451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.597451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.597451 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -196.208 Base-Backbone interact. energy: 0.637 local terms energy: -213.976974 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -580.373345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.373345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.373345 (E_RNA) where: Base-Base interactions energy: -395.315 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.141 local terms energy: -184.917561 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -54.268 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: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -466.182148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.182148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.182148 (E_RNA) where: Base-Base interactions energy: -291.900 where: short stacking energy: -133.409 Base-Backbone interact. energy: -0.358 local terms energy: -173.924875 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -36.462 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -479.202322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.202322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.202322 (E_RNA) where: Base-Base interactions energy: -313.029 where: short stacking energy: -139.706 Base-Backbone interact. energy: 2.024 local terms energy: -168.196960 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -32.514 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -273.827724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.827724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.827724 (E_RNA) where: Base-Base interactions energy: -129.123 where: short stacking energy: -81.684 Base-Backbone interact. energy: -0.109 local terms energy: -144.595909 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -27.458 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: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -355.160850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.160850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.160850 (E_RNA) where: Base-Base interactions energy: -220.874 where: short stacking energy: -102.970 Base-Backbone interact. energy: -0.661 local terms energy: -133.626742 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -252.408847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.408847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.408847 (E_RNA) where: Base-Base interactions energy: -123.448 where: short stacking energy: -80.788 Base-Backbone interact. energy: 0.426 local terms energy: -129.386274 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -3.819 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: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -718.905157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.905157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.905157 (E_RNA) where: Base-Base interactions energy: -493.864 where: short stacking energy: -234.728 Base-Backbone interact. energy: -0.920 local terms energy: -224.122032 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -65.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -673.296329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.296329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.296329 (E_RNA) where: Base-Base interactions energy: -464.967 where: short stacking energy: -190.492 Base-Backbone interact. energy: -0.271 local terms energy: -208.058252 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -54.139 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: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -628.397673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.397673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.397673 (E_RNA) where: Base-Base interactions energy: -419.641 where: short stacking energy: -179.826 Base-Backbone interact. energy: -0.561 local terms energy: -208.195435 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -595.353481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.353481 (E_RNA) where: Base-Base interactions energy: -396.390 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.505 local terms energy: -198.458674 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -572.104107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.104107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.104107 (E_RNA) where: Base-Base interactions energy: -364.478 where: short stacking energy: -185.336 Base-Backbone interact. energy: -0.905 local terms energy: -206.720349 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -56.502 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: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -515.367914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.367914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.367914 (E_RNA) where: Base-Base interactions energy: -331.776 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.501 local terms energy: -183.091398 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -489.903213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.903213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.903213 (E_RNA) where: Base-Base interactions energy: -325.056 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.452 local terms energy: -164.395121 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -350.853807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.853807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.853807 (E_RNA) where: Base-Base interactions energy: -199.471 where: short stacking energy: -105.659 Base-Backbone interact. energy: 2.172 local terms energy: -153.555281 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -281.244509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.244509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.244509 (E_RNA) where: Base-Base interactions energy: -150.507 where: short stacking energy: -74.914 Base-Backbone interact. energy: 1.564 local terms energy: -132.302382 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -212.248944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.248944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.248944 (E_RNA) where: Base-Base interactions energy: -83.734 where: short stacking energy: -50.879 Base-Backbone interact. energy: -0.687 local terms energy: -127.827401 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -712.605956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.605956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.605956 (E_RNA) where: Base-Base interactions energy: -492.091 where: short stacking energy: -220.661 Base-Backbone interact. energy: -0.614 local terms energy: -219.900934 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -60.605 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: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -669.360466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.360466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.360466 (E_RNA) where: Base-Base interactions energy: -468.895 where: short stacking energy: -196.837 Base-Backbone interact. energy: -0.911 local terms energy: -199.553692 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -642.731598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.731598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.731598 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -185.678 Base-Backbone interact. energy: -0.811 local terms energy: -217.996522 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -50.182 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: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -612.180115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.180115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.180115 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.991 local terms energy: -201.628512 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -572.742859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.742859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.742859 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -187.038 Base-Backbone interact. energy: 1.566 local terms energy: -192.330274 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -498.975818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.975818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.975818 (E_RNA) where: Base-Base interactions energy: -320.437 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.741 local terms energy: -177.797317 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -465.757655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.757655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.757655 (E_RNA) where: Base-Base interactions energy: -297.268 where: short stacking energy: -141.110 Base-Backbone interact. energy: -0.551 local terms energy: -167.938763 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -384.646173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.646173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.646173 (E_RNA) where: Base-Base interactions energy: -229.076 where: short stacking energy: -115.958 Base-Backbone interact. energy: 1.357 local terms energy: -156.926805 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -260.886574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.886574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.886574 (E_RNA) where: Base-Base interactions energy: -120.190 where: short stacking energy: -81.321 Base-Backbone interact. energy: -1.461 local terms energy: -139.235818 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -13.691 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: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -171.186223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.186223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.186223 (E_RNA) where: Base-Base interactions energy: -63.715 where: short stacking energy: -43.997 Base-Backbone interact. energy: 1.647 local terms energy: -109.118498 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: 11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -722.524586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.524586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.524586 (E_RNA) where: Base-Base interactions energy: -500.519 where: short stacking energy: -231.679 Base-Backbone interact. energy: -0.479 local terms energy: -221.526247 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -64.638 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: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -680.375076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.375076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.375076 (E_RNA) where: Base-Base interactions energy: -475.832 where: short stacking energy: -199.251 Base-Backbone interact. energy: -0.672 local terms energy: -203.870783 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -623.378919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.378919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.378919 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -186.857 Base-Backbone interact. energy: -1.163 local terms energy: -202.335749 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -598.305380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.305380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305380 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -171.723 Base-Backbone interact. energy: 1.138 local terms energy: -191.223481 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -576.699615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.699615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.699615 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -180.062 Base-Backbone interact. energy: -0.207 local terms energy: -184.463714 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -54.927 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: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -446.979047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.979047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.979047 (E_RNA) where: Base-Base interactions energy: -277.304 where: short stacking energy: -120.704 Base-Backbone interact. energy: -0.330 local terms energy: -169.345660 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -475.616867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.616867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.616867 (E_RNA) where: Base-Base interactions energy: -315.120 where: short stacking energy: -137.444 Base-Backbone interact. energy: -0.186 local terms energy: -160.309973 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -259.244361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.244361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.244361 (E_RNA) where: Base-Base interactions energy: -130.369 where: short stacking energy: -67.244 Base-Backbone interact. energy: 0.036 local terms energy: -128.911412 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -14.419 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: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -310.802985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.802985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.802985 (E_RNA) where: Base-Base interactions energy: -182.440 where: short stacking energy: -87.419 Base-Backbone interact. energy: -0.839 local terms energy: -127.523706 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -21.299 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -184.248946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.248946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.248946 (E_RNA) where: Base-Base interactions energy: -64.596 where: short stacking energy: -55.683 Base-Backbone interact. energy: 3.952 local terms energy: -123.605685 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -730.126673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.126673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.126673 (E_RNA) where: Base-Base interactions energy: -494.563 where: short stacking energy: -229.092 Base-Backbone interact. energy: -1.768 local terms energy: -233.795998 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -62.577 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -677.269832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.269832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.269832 (E_RNA) where: Base-Base interactions energy: -468.816 where: short stacking energy: -202.381 Base-Backbone interact. energy: -0.709 local terms energy: -207.745373 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -637.052469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.052469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.052469 (E_RNA) where: Base-Base interactions energy: -444.896 where: short stacking energy: -191.518 Base-Backbone interact. energy: -0.276 local terms energy: -191.880097 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -51.700 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -591.604531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.604531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.604531 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -158.002 Base-Backbone interact. energy: -1.684 local terms energy: -186.702532 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -39.742 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: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -572.815459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.815459 (E_RNA) where: Base-Base interactions energy: -373.861 where: short stacking energy: -181.517 Base-Backbone interact. energy: -0.262 local terms energy: -198.692534 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -52.247 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -460.022964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.022964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.022964 (E_RNA) where: Base-Base interactions energy: -287.373 where: short stacking energy: -142.506 Base-Backbone interact. energy: -0.268 local terms energy: -172.381668 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -482.644586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.644586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.644586 (E_RNA) where: Base-Base interactions energy: -309.046 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.501 local terms energy: -173.097129 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -273.567076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.567076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.567076 (E_RNA) where: Base-Base interactions energy: -128.096 where: short stacking energy: -81.641 Base-Backbone interact. energy: -0.844 local terms energy: -144.626967 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -12.151 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: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -324.083913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.083913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.083913 (E_RNA) where: Base-Base interactions energy: -189.108 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.440 local terms energy: -134.536562 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.549 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: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -225.376591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.376591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.376591 (E_RNA) where: Base-Base interactions energy: -96.557 where: short stacking energy: -79.173 Base-Backbone interact. energy: -0.397 local terms energy: -128.422955 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -14.799 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: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -729.250989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.250989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.250989 (E_RNA) where: Base-Base interactions energy: -503.896 where: short stacking energy: -236.302 Base-Backbone interact. energy: -0.268 local terms energy: -225.087217 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -62.974 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: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -694.046316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.046316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.046316 (E_RNA) where: Base-Base interactions energy: -485.985 where: short stacking energy: -206.580 Base-Backbone interact. energy: -0.851 local terms energy: -207.210394 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -60.925 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: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -651.017787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.017787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.017787 (E_RNA) where: Base-Base interactions energy: -445.609 where: short stacking energy: -193.840 Base-Backbone interact. energy: -0.505 local terms energy: -204.904148 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -571.047709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.047709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.047709 (E_RNA) where: Base-Base interactions energy: -370.517 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.380 local terms energy: -200.150817 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -54.085 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: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -581.812499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.812499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.812499 (E_RNA) where: Base-Base interactions energy: -395.648 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.661 local terms energy: -185.503737 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -50.027 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: 125 Temperature: 1.150000 Total energy: -446.488073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.488073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.488073 (E_RNA) where: Base-Base interactions energy: -278.535 where: short stacking energy: -141.196 Base-Backbone interact. energy: -0.755 local terms energy: -167.197470 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -28.600 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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -474.405816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.405816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.405816 (E_RNA) where: Base-Base interactions energy: -299.981 where: short stacking energy: -145.018 Base-Backbone interact. energy: -0.992 local terms energy: -173.432964 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -299.461107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.461107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.461107 (E_RNA) where: Base-Base interactions energy: -154.279 where: short stacking energy: -90.135 Base-Backbone interact. energy: -0.805 local terms energy: -144.377676 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -247.401619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.401619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.401619 (E_RNA) where: Base-Base interactions energy: -115.420 where: short stacking energy: -76.570 Base-Backbone interact. energy: -1.646 local terms energy: -130.335772 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -5.114 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: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -187.403069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.403069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.403069 (E_RNA) where: Base-Base interactions energy: -73.486 where: short stacking energy: -53.392 Base-Backbone interact. energy: 0.579 local terms energy: -114.495744 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: 4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -725.506360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.506360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.506360 (E_RNA) where: Base-Base interactions energy: -497.071 where: short stacking energy: -222.365 Base-Backbone interact. energy: -1.646 local terms energy: -226.789441 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -64.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -698.017337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.017337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.017337 (E_RNA) where: Base-Base interactions energy: -489.208 where: short stacking energy: -205.825 Base-Backbone interact. energy: -0.458 local terms energy: -208.351840 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -57.560 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -631.352060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.352060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.352060 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -199.299 Base-Backbone interact. energy: -0.318 local terms energy: -203.150259 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -47.425 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -549.864420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.864420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.864420 (E_RNA) where: Base-Base interactions energy: -364.273 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.542 local terms energy: -185.050273 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -584.538762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.538762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538762 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -175.740 Base-Backbone interact. energy: -1.776 local terms energy: -189.782418 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -452.685216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.685216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.685216 (E_RNA) where: Base-Base interactions energy: -283.352 where: short stacking energy: -134.154 Base-Backbone interact. energy: -1.592 local terms energy: -167.741261 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -29.105 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: 126 Temperature: 1.200000 Total energy: -480.835179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.835179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.835179 (E_RNA) where: Base-Base interactions energy: -304.860 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.249 local terms energy: -175.726257 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -299.887115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.887115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.887115 (E_RNA) where: Base-Base interactions energy: -156.044 where: short stacking energy: -98.825 Base-Backbone interact. energy: -0.445 local terms energy: -143.398006 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -18.563 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -245.193584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.193584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.193584 (E_RNA) where: Base-Base interactions energy: -111.921 where: short stacking energy: -68.223 Base-Backbone interact. energy: -0.932 local terms energy: -132.340051 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -198.903534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.903534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.903534 (E_RNA) where: Base-Base interactions energy: -76.964 where: short stacking energy: -71.252 Base-Backbone interact. energy: 2.203 local terms energy: -124.141845 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -728.196270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.196270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.196270 (E_RNA) where: Base-Base interactions energy: -507.776 where: short stacking energy: -235.337 Base-Backbone interact. energy: -0.677 local terms energy: -219.744217 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -699.893779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.893779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.893779 (E_RNA) where: Base-Base interactions energy: -474.711 where: short stacking energy: -195.193 Base-Backbone interact. energy: -0.884 local terms energy: -224.299267 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -641.273070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.273070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.273070 (E_RNA) where: Base-Base interactions energy: -449.287 where: short stacking energy: -197.686 Base-Backbone interact. energy: -0.998 local terms energy: -190.987973 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -59.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -601.887041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.887041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.887041 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -167.596 Base-Backbone interact. energy: -1.184 local terms energy: -187.919319 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -41.798 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: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -551.251475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.251475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251475 (E_RNA) where: Base-Base interactions energy: -355.102 where: short stacking energy: -173.678 Base-Backbone interact. energy: 1.250 local terms energy: -197.399216 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -454.968933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.968933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.968933 (E_RNA) where: Base-Base interactions energy: -297.664 where: short stacking energy: -139.204 Base-Backbone interact. energy: -1.500 local terms energy: -155.805713 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -439.896084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.896084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.896084 (E_RNA) where: Base-Base interactions energy: -265.459 where: short stacking energy: -133.769 Base-Backbone interact. energy: -0.716 local terms energy: -173.721646 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -258.761317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.761317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.761317 (E_RNA) where: Base-Base interactions energy: -134.131 where: short stacking energy: -89.955 Base-Backbone interact. energy: -0.321 local terms energy: -124.309890 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -255.037546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.037546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.037546 (E_RNA) where: Base-Base interactions energy: -123.613 where: short stacking energy: -65.080 Base-Backbone interact. energy: -1.215 local terms energy: -130.209331 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -202.276416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.276416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.276416 (E_RNA) where: Base-Base interactions energy: -82.963 where: short stacking energy: -60.749 Base-Backbone interact. energy: 0.333 local terms energy: -119.646471 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -21.775 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: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -726.293197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.293197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.293197 (E_RNA) where: Base-Base interactions energy: -497.795 where: short stacking energy: -230.573 Base-Backbone interact. energy: 0.356 local terms energy: -228.853353 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -711.182349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.182349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.182349 (E_RNA) where: Base-Base interactions energy: -510.310 where: short stacking energy: -203.944 Base-Backbone interact. energy: 0.168 local terms energy: -201.040125 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -58.358 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -634.925911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.925911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.925911 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -189.758 Base-Backbone interact. energy: 0.338 local terms energy: -194.217785 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -583.999278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.999278 (E_RNA) where: Base-Base interactions energy: -392.410 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.532 local terms energy: -191.057527 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -575.181514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.181514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.181514 (E_RNA) where: Base-Base interactions energy: -374.721 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.425 local terms energy: -200.035184 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -51.247 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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -460.935788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.935788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.935788 (E_RNA) where: Base-Base interactions energy: -290.313 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.236 local terms energy: -170.386673 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -429.117196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.117196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.117196 (E_RNA) where: Base-Base interactions energy: -265.310 where: short stacking energy: -146.734 Base-Backbone interact. energy: -0.230 local terms energy: -163.577369 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -286.599573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.599573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.599573 (E_RNA) where: Base-Base interactions energy: -142.125 where: short stacking energy: -81.212 Base-Backbone interact. energy: -0.567 local terms energy: -143.907468 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -245.647663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.647663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.647663 (E_RNA) where: Base-Base interactions energy: -118.410 where: short stacking energy: -68.807 Base-Backbone interact. energy: -0.892 local terms energy: -126.344971 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -25.527 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: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -186.755604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.755604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.755604 (E_RNA) where: Base-Base interactions energy: -63.918 where: short stacking energy: -57.169 Base-Backbone interact. energy: 1.030 local terms energy: -123.867289 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: 6.067 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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -729.599626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.599626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.599626 (E_RNA) where: Base-Base interactions energy: -499.213 where: short stacking energy: -230.307 Base-Backbone interact. energy: -0.755 local terms energy: -229.631337 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -63.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -697.472135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.472135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.472135 (E_RNA) where: Base-Base interactions energy: -500.679 where: short stacking energy: -210.835 Base-Backbone interact. energy: 0.058 local terms energy: -196.851236 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -54.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -638.805705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.805705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.805705 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -191.502 Base-Backbone interact. energy: 3.682 local terms energy: -200.884612 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -57.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -627.423965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.423965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.423965 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -184.289 Base-Backbone interact. energy: -0.157 local terms energy: -198.010712 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -565.426787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.426787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.426787 (E_RNA) where: Base-Base interactions energy: -367.392 where: short stacking energy: -183.301 Base-Backbone interact. energy: -0.801 local terms energy: -197.233375 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -437.305304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.305304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.305304 (E_RNA) where: Base-Base interactions energy: -274.959 where: short stacking energy: -146.823 Base-Backbone interact. energy: 1.221 local terms energy: -163.567418 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -463.480251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.480251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.480251 (E_RNA) where: Base-Base interactions energy: -297.696 where: short stacking energy: -147.347 Base-Backbone interact. energy: -0.791 local terms energy: -164.993147 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -259.861956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.861956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.861956 (E_RNA) where: Base-Base interactions energy: -130.912 where: short stacking energy: -74.715 Base-Backbone interact. energy: -1.389 local terms energy: -127.560334 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -20.665 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -265.017383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.017383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.017383 (E_RNA) where: Base-Base interactions energy: -125.622 where: short stacking energy: -78.987 Base-Backbone interact. energy: -0.887 local terms energy: -138.508576 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -7.837 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -186.055659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.055659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.055659 (E_RNA) where: Base-Base interactions energy: -73.473 where: short stacking energy: -55.004 Base-Backbone interact. energy: -0.943 local terms energy: -111.639334 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: 2.636 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -717.414582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.414582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.414582 (E_RNA) where: Base-Base interactions energy: -498.680 where: short stacking energy: -202.091 Base-Backbone interact. energy: -0.064 local terms energy: -218.670836 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -702.249712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.249712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.249712 (E_RNA) where: Base-Base interactions energy: -479.665 where: short stacking energy: -218.949 Base-Backbone interact. energy: 0.820 local terms energy: -223.404160 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -61.204 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: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -642.519481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.519481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.519481 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -182.155 Base-Backbone interact. energy: -0.206 local terms energy: -205.045925 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -616.801598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.801598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.801598 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -168.308 Base-Backbone interact. energy: -1.114 local terms energy: -199.091701 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -557.923862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.923862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.923862 (E_RNA) where: Base-Base interactions energy: -363.251 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.682 local terms energy: -193.990107 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -430.419100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.419100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.419100 (E_RNA) where: Base-Base interactions energy: -248.180 where: short stacking energy: -109.972 Base-Backbone interact. energy: 0.710 local terms energy: -182.948689 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -457.069436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.069436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.069436 (E_RNA) where: Base-Base interactions energy: -289.224 where: short stacking energy: -134.821 Base-Backbone interact. energy: 0.595 local terms energy: -168.440523 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -298.584069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.584069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.584069 (E_RNA) where: Base-Base interactions energy: -164.373 where: short stacking energy: -106.793 Base-Backbone interact. energy: 0.145 local terms energy: -134.355678 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -256.259343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.259343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.259343 (E_RNA) where: Base-Base interactions energy: -127.427 where: short stacking energy: -83.727 Base-Backbone interact. energy: -0.375 local terms energy: -128.457354 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -18.536 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: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -193.740282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.740282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.740282 (E_RNA) where: Base-Base interactions energy: -74.511 where: short stacking energy: -54.595 Base-Backbone interact. energy: -0.092 local terms energy: -119.137609 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: 6.854 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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -703.443670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.443670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.443670 (E_RNA) where: Base-Base interactions energy: -492.213 where: short stacking energy: -209.759 Base-Backbone interact. energy: 0.076 local terms energy: -211.306487 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -60.559 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -696.521261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.521261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.521261 (E_RNA) where: Base-Base interactions energy: -485.155 where: short stacking energy: -228.154 Base-Backbone interact. energy: -0.044 local terms energy: -211.322291 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -65.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -665.479958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.479958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.479958 (E_RNA) where: Base-Base interactions energy: -461.511 where: short stacking energy: -186.370 Base-Backbone interact. energy: -3.456 local terms energy: -200.512633 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -628.867663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.867663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.867663 (E_RNA) where: Base-Base interactions energy: -430.713 where: short stacking energy: -193.645 Base-Backbone interact. energy: -0.254 local terms energy: -197.900193 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -557.934649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.934649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.934649 (E_RNA) where: Base-Base interactions energy: -365.057 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.167 local terms energy: -192.710936 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -474.509678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.509678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.509678 (E_RNA) where: Base-Base interactions energy: -287.675 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.268 local terms energy: -186.567387 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -45.812 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: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -398.318609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.318609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.318609 (E_RNA) where: Base-Base interactions energy: -236.632 where: short stacking energy: -114.499 Base-Backbone interact. energy: -1.208 local terms energy: -160.478869 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -283.951684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.951684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.951684 (E_RNA) where: Base-Base interactions energy: -153.779 where: short stacking energy: -91.453 Base-Backbone interact. energy: -0.478 local terms energy: -129.695027 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -285.306651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.306651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.306651 (E_RNA) where: Base-Base interactions energy: -164.254 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.165 local terms energy: -120.887726 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -182.542389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.542389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.542389 (E_RNA) where: Base-Base interactions energy: -64.167 where: short stacking energy: -57.013 Base-Backbone interact. energy: 2.771 local terms energy: -121.146048 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: 2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -719.465769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.465769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.465769 (E_RNA) where: Base-Base interactions energy: -480.180 where: short stacking energy: -232.154 Base-Backbone interact. energy: -0.291 local terms energy: -238.995612 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -689.570399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.570399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.570399 (E_RNA) where: Base-Base interactions energy: -479.294 where: short stacking energy: -201.488 Base-Backbone interact. energy: -0.861 local terms energy: -209.414862 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -652.186033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.186033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.186033 (E_RNA) where: Base-Base interactions energy: -446.500 where: short stacking energy: -191.684 Base-Backbone interact. energy: 5.747 local terms energy: -211.433261 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -50.445 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: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -610.044007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.044007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.044007 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -179.690 Base-Backbone interact. energy: -1.625 local terms energy: -185.469222 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -549.432168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.432168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.432168 (E_RNA) where: Base-Base interactions energy: -367.658 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.153 local terms energy: -181.621874 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -492.494532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.494532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.494532 (E_RNA) where: Base-Base interactions energy: -329.452 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.365 local terms energy: -162.677538 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -273.208537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.208537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.208537 (E_RNA) where: Base-Base interactions energy: -137.223 where: short stacking energy: -72.724 Base-Backbone interact. energy: -0.291 local terms energy: -135.694976 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -26.379 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: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -383.922659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.922659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.922659 (E_RNA) where: Base-Base interactions energy: -237.395 where: short stacking energy: -126.896 Base-Backbone interact. energy: -1.889 local terms energy: -144.638162 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -29.649 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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -203.633758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.633758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.633758 (E_RNA) where: Base-Base interactions energy: -82.213 where: short stacking energy: -58.680 Base-Backbone interact. energy: 2.831 local terms energy: -124.251360 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -3.248 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: 132 Temperature: 1.350000 Total energy: -235.871502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.871502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.871502 (E_RNA) where: Base-Base interactions energy: -120.030 where: short stacking energy: -70.372 Base-Backbone interact. energy: -0.673 local terms energy: -115.167936 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: 5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -711.467012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.467012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.467012 (E_RNA) where: Base-Base interactions energy: -482.747 where: short stacking energy: -220.775 Base-Backbone interact. energy: -0.076 local terms energy: -228.643739 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -63.494 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: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -692.886683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.886683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.886683 (E_RNA) where: Base-Base interactions energy: -482.473 where: short stacking energy: -207.596 Base-Backbone interact. energy: 0.899 local terms energy: -211.312179 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -644.585162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.585162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.585162 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -182.591 Base-Backbone interact. energy: -2.570 local terms energy: -205.881122 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -51.640 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: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -618.953226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.953226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.953226 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -175.740 Base-Backbone interact. energy: -0.571 local terms energy: -202.799884 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -44.550 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: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -574.857662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.857662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.857662 (E_RNA) where: Base-Base interactions energy: -382.379 where: short stacking energy: -177.643 Base-Backbone interact. energy: -2.292 local terms energy: -190.185810 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -496.496186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.496186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.496186 (E_RNA) where: Base-Base interactions energy: -330.617 where: short stacking energy: -143.364 Base-Backbone interact. energy: 0.420 local terms energy: -166.298812 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -41.754 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: 133 Temperature: 1.200000 Total energy: -320.467912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.467912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.467912 (E_RNA) where: Base-Base interactions energy: -172.286 where: short stacking energy: -92.415 Base-Backbone interact. energy: -2.039 local terms energy: -146.142276 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -17.753 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: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -397.106450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.106450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.106450 (E_RNA) where: Base-Base interactions energy: -243.259 where: short stacking energy: -131.517 Base-Backbone interact. energy: -1.105 local terms energy: -152.742579 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -204.942851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.942851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.942851 (E_RNA) where: Base-Base interactions energy: -82.564 where: short stacking energy: -66.375 Base-Backbone interact. energy: -0.930 local terms energy: -121.448886 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -5.329 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: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -255.531576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.531576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.531576 (E_RNA) where: Base-Base interactions energy: -124.257 where: short stacking energy: -64.602 Base-Backbone interact. energy: 1.533 local terms energy: -132.807538 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -20.508 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -717.103415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.103415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.103415 (E_RNA) where: Base-Base interactions energy: -489.659 where: short stacking energy: -230.813 Base-Backbone interact. energy: -0.658 local terms energy: -226.786346 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -65.198 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: 134 Temperature: 0.950000 Total energy: -700.795653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.795653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.795653 (E_RNA) where: Base-Base interactions energy: -496.634 where: short stacking energy: -209.968 Base-Backbone interact. energy: 3.148 local terms energy: -207.309596 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -55.998 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: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -675.618697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.618697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.618697 (E_RNA) where: Base-Base interactions energy: -465.236 where: short stacking energy: -195.609 Base-Backbone interact. energy: -0.731 local terms energy: -209.651688 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -604.990350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.990350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.990350 (E_RNA) where: Base-Base interactions energy: -416.536 where: short stacking energy: -178.685 Base-Backbone interact. energy: -1.208 local terms energy: -187.246699 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -566.431844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.431844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.431844 (E_RNA) where: Base-Base interactions energy: -375.599 where: short stacking energy: -183.247 Base-Backbone interact. energy: -2.079 local terms energy: -188.754277 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -44.770 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: 134 Temperature: 1.150000 Total energy: -496.656769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.656769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.656769 (E_RNA) where: Base-Base interactions energy: -325.658 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.242 local terms energy: -170.757635 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -347.354347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.354347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.354347 (E_RNA) where: Base-Base interactions energy: -192.921 where: short stacking energy: -107.544 Base-Backbone interact. energy: 1.272 local terms energy: -155.705380 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -330.153956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.153956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.153956 (E_RNA) where: Base-Base interactions energy: -185.686 where: short stacking energy: -89.763 Base-Backbone interact. energy: -0.091 local terms energy: -144.377235 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -8.101 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -241.342139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.342139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.342139 (E_RNA) where: Base-Base interactions energy: -120.956 where: short stacking energy: -80.533 Base-Backbone interact. energy: 1.049 local terms energy: -121.434754 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -13.339 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: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -188.110077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.110077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.110077 (E_RNA) where: Base-Base interactions energy: -62.901 where: short stacking energy: -62.901 Base-Backbone interact. energy: 0.764 local terms energy: -125.973765 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -4.521 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: 135 Temperature: 0.900000 Total energy: -725.990467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.990467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.990467 (E_RNA) where: Base-Base interactions energy: -484.462 where: short stacking energy: -232.670 Base-Backbone interact. energy: -0.038 local terms energy: -241.490915 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -69.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -715.118518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.118518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.118518 (E_RNA) where: Base-Base interactions energy: -496.493 where: short stacking energy: -214.808 Base-Backbone interact. energy: -0.948 local terms energy: -217.677554 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -657.722976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.722976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.722976 (E_RNA) where: Base-Base interactions energy: -460.360 where: short stacking energy: -193.206 Base-Backbone interact. energy: -1.250 local terms energy: -196.113104 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -58.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -614.087094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.087094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.087094 (E_RNA) where: Base-Base interactions energy: -413.785 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.720 local terms energy: -199.582501 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -559.481231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.481231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.481231 (E_RNA) where: Base-Base interactions energy: -367.968 where: short stacking energy: -172.226 Base-Backbone interact. energy: 1.151 local terms energy: -192.664599 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -476.397006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.397006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.397006 (E_RNA) where: Base-Base interactions energy: -306.474 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.932 local terms energy: -168.991654 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -42.000 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -360.428843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.428843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.428843 (E_RNA) where: Base-Base interactions energy: -198.806 where: short stacking energy: -110.270 Base-Backbone interact. energy: -1.734 local terms energy: -159.889347 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -260.987204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.987204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.987204 (E_RNA) where: Base-Base interactions energy: -133.415 where: short stacking energy: -80.362 Base-Backbone interact. energy: -0.596 local terms energy: -126.976017 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -286.293294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.293294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.293294 (E_RNA) where: Base-Base interactions energy: -170.352 where: short stacking energy: -65.840 Base-Backbone interact. energy: 3.537 local terms energy: -119.478078 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: 8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -185.895104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.895104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.895104 (E_RNA) where: Base-Base interactions energy: -60.506 where: short stacking energy: -60.506 Base-Backbone interact. energy: 1.034 local terms energy: -126.423205 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -1.415 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: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -723.234940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.234940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.234940 (E_RNA) where: Base-Base interactions energy: -506.476 where: short stacking energy: -246.688 Base-Backbone interact. energy: -1.203 local terms energy: -215.555654 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -67.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -701.741877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.741877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.741877 (E_RNA) where: Base-Base interactions energy: -492.574 where: short stacking energy: -202.616 Base-Backbone interact. energy: -1.054 local terms energy: -208.114575 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -58.466 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: 136 Temperature: 1.000000 Total energy: -627.828085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.828085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.828085 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -181.839 Base-Backbone interact. energy: -1.204 local terms energy: -200.077410 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -621.162573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.162573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.162573 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -166.788 Base-Backbone interact. energy: -1.508 local terms energy: -180.468654 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -574.440794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.440794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.440794 (E_RNA) where: Base-Base interactions energy: -370.155 where: short stacking energy: -181.668 Base-Backbone interact. energy: -0.848 local terms energy: -203.437731 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -469.005629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.005629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.005629 (E_RNA) where: Base-Base interactions energy: -315.352 where: short stacking energy: -156.847 Base-Backbone interact. energy: -1.677 local terms energy: -151.976399 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -30.781 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: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -367.855143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.855143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.855143 (E_RNA) where: Base-Base interactions energy: -197.232 where: short stacking energy: -124.249 Base-Backbone interact. energy: -0.450 local terms energy: -170.173048 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -277.845164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.845164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.845164 (E_RNA) where: Base-Base interactions energy: -134.697 where: short stacking energy: -84.177 Base-Backbone interact. energy: 0.761 local terms energy: -143.909250 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -11.225 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: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -301.362653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.362653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.362653 (E_RNA) where: Base-Base interactions energy: -162.167 where: short stacking energy: -88.669 Base-Backbone interact. energy: 0.591 local terms energy: -139.787224 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -6.334 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: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -176.269237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.269237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.269237 (E_RNA) where: Base-Base interactions energy: -62.520 where: short stacking energy: -42.523 Base-Backbone interact. energy: 0.088 local terms energy: -113.837044 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: 3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -730.984104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.984104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.984104 (E_RNA) where: Base-Base interactions energy: -499.670 where: short stacking energy: -233.697 Base-Backbone interact. energy: -0.947 local terms energy: -230.367492 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -68.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -703.040328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.040328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.040328 (E_RNA) where: Base-Base interactions energy: -499.152 where: short stacking energy: -208.196 Base-Backbone interact. energy: 1.407 local terms energy: -205.295130 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -632.725993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.725993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.725993 (E_RNA) where: Base-Base interactions energy: -432.488 where: short stacking energy: -189.107 Base-Backbone interact. energy: -2.343 local terms energy: -197.895082 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -613.974252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.974252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.974252 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -161.785 Base-Backbone interact. energy: -2.236 local terms energy: -184.986936 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -40.990 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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -579.949528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.949528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949528 (E_RNA) where: Base-Base interactions energy: -388.706 where: short stacking energy: -179.616 Base-Backbone interact. energy: -0.358 local terms energy: -190.885547 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -486.177143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.177143 (E_RNA) where: Base-Base interactions energy: -302.117 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.390 local terms energy: -183.670101 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -341.314244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.314244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.314244 (E_RNA) where: Base-Base interactions energy: -187.615 where: short stacking energy: -96.629 Base-Backbone interact. energy: 3.567 local terms energy: -157.266262 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -21.714 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: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -322.902556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.902556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.902556 (E_RNA) where: Base-Base interactions energy: -183.252 where: short stacking energy: -92.563 Base-Backbone interact. energy: -0.489 local terms energy: -139.161712 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -13.022 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: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -268.853403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.853403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.853403 (E_RNA) where: Base-Base interactions energy: -136.078 where: short stacking energy: -79.688 Base-Backbone interact. energy: 1.829 local terms energy: -134.604265 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -6.026 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: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -174.287492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.287492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.287492 (E_RNA) where: Base-Base interactions energy: -69.027 where: short stacking energy: -53.828 Base-Backbone interact. energy: 0.486 local terms energy: -105.746754 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -15.437 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: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -722.261645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.261645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.261645 (E_RNA) where: Base-Base interactions energy: -504.533 where: short stacking energy: -229.400 Base-Backbone interact. energy: -1.222 local terms energy: -216.507238 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -707.935858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.935858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.935858 (E_RNA) where: Base-Base interactions energy: -505.273 where: short stacking energy: -205.578 Base-Backbone interact. energy: -1.646 local terms energy: -201.017507 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -617.690784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.690784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.690784 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -183.098 Base-Backbone interact. energy: -1.159 local terms energy: -193.891429 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -605.127285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.127285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.127285 (E_RNA) where: Base-Base interactions energy: -420.862 where: short stacking energy: -179.193 Base-Backbone interact. energy: -0.365 local terms energy: -183.900296 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -42.181 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: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -573.766078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.766078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.766078 (E_RNA) where: Base-Base interactions energy: -375.953 where: short stacking energy: -177.542 Base-Backbone interact. energy: -0.446 local terms energy: -197.366859 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -60.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -497.916277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.916277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.916277 (E_RNA) where: Base-Base interactions energy: -323.168 where: short stacking energy: -161.070 Base-Backbone interact. energy: -2.750 local terms energy: -171.998877 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -358.392330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.392330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.392330 (E_RNA) where: Base-Base interactions energy: -211.652 where: short stacking energy: -112.314 Base-Backbone interact. energy: 2.808 local terms energy: -149.548081 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -345.442728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.442728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.442728 (E_RNA) where: Base-Base interactions energy: -199.683 where: short stacking energy: -106.599 Base-Backbone interact. energy: -0.025 local terms energy: -145.735077 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -201.637829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.637829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.637829 (E_RNA) where: Base-Base interactions energy: -64.578 where: short stacking energy: -59.519 Base-Backbone interact. energy: 2.680 local terms energy: -139.740261 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -25.072 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: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -237.735326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.735326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.735326 (E_RNA) where: Base-Base interactions energy: -118.105 where: short stacking energy: -77.232 Base-Backbone interact. energy: 3.958 local terms energy: -123.588125 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.276 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: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -709.361280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.361280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.361280 (E_RNA) where: Base-Base interactions energy: -487.349 where: short stacking energy: -226.053 Base-Backbone interact. energy: 1.241 local terms energy: -223.253234 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -64.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -699.432810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.432810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.432810 (E_RNA) where: Base-Base interactions energy: -499.622 where: short stacking energy: -209.782 Base-Backbone interact. energy: -0.235 local terms energy: -199.576079 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -635.915178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.915178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.915178 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -178.258 Base-Backbone interact. energy: -2.027 local terms energy: -201.046138 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -56.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -612.335332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.335332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.335332 (E_RNA) where: Base-Base interactions energy: -413.135 where: short stacking energy: -190.347 Base-Backbone interact. energy: -0.355 local terms energy: -198.845363 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -584.651516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.651516 (E_RNA) where: Base-Base interactions energy: -379.442 where: short stacking energy: -190.430 Base-Backbone interact. energy: -0.516 local terms energy: -204.692931 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -494.169062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.169062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.169062 (E_RNA) where: Base-Base interactions energy: -310.036 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.884 local terms energy: -183.248216 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -360.570763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.570763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.570763 (E_RNA) where: Base-Base interactions energy: -195.691 where: short stacking energy: -123.410 Base-Backbone interact. energy: -0.406 local terms energy: -164.473918 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -365.146749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.146749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.146749 (E_RNA) where: Base-Base interactions energy: -229.540 where: short stacking energy: -112.636 Base-Backbone interact. energy: 0.431 local terms energy: -136.038681 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.463 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -192.726478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.726478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.726478 (E_RNA) where: Base-Base interactions energy: -77.388 where: short stacking energy: -67.770 Base-Backbone interact. energy: 2.007 local terms energy: -117.345912 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: 1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -252.526858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.526858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.526858 (E_RNA) where: Base-Base interactions energy: -130.055 where: short stacking energy: -88.562 Base-Backbone interact. energy: -1.134 local terms energy: -121.337418 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -16.721 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -717.883049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.883049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.883049 (E_RNA) where: Base-Base interactions energy: -501.867 where: short stacking energy: -203.744 Base-Backbone interact. energy: -0.557 local terms energy: -215.458871 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -56.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -716.846926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.846926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.846926 (E_RNA) where: Base-Base interactions energy: -490.997 where: short stacking energy: -221.920 Base-Backbone interact. energy: -1.147 local terms energy: -224.703197 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -60.971 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: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -615.716901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.716901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.716901 (E_RNA) where: Base-Base interactions energy: -410.379 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.150 local terms energy: -205.188156 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -622.431809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.431809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.431809 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -178.097 Base-Backbone interact. energy: 0.102 local terms energy: -202.728602 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -602.976599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.976599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.976599 (E_RNA) where: Base-Base interactions energy: -386.229 where: short stacking energy: -184.770 Base-Backbone interact. energy: -0.527 local terms energy: -216.221240 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -490.789909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.789909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.789909 (E_RNA) where: Base-Base interactions energy: -308.997 where: short stacking energy: -157.013 Base-Backbone interact. energy: 0.902 local terms energy: -182.695249 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -41.730 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: 140 Temperature: 1.200000 Total energy: -401.577792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.577792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.577792 (E_RNA) where: Base-Base interactions energy: -237.915 where: short stacking energy: -110.800 Base-Backbone interact. energy: -0.727 local terms energy: -162.935840 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -282.509362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.509362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.509362 (E_RNA) where: Base-Base interactions energy: -133.196 where: short stacking energy: -78.633 Base-Backbone interact. energy: -1.347 local terms energy: -147.966108 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -18.126 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: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -250.876582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.876582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.876582 (E_RNA) where: Base-Base interactions energy: -121.311 where: short stacking energy: -79.777 Base-Backbone interact. energy: -0.714 local terms energy: -128.851833 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -16.693 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -183.458182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.458182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.458182 (E_RNA) where: Base-Base interactions energy: -62.543 where: short stacking energy: -54.734 Base-Backbone interact. energy: -0.743 local terms energy: -120.172523 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -15.697 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: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -716.270617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.270617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.270617 (E_RNA) where: Base-Base interactions energy: -499.420 where: short stacking energy: -203.717 Base-Backbone interact. energy: -0.810 local terms energy: -216.039877 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -52.295 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: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -719.810927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.810927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.810927 (E_RNA) where: Base-Base interactions energy: -480.037 where: short stacking energy: -219.894 Base-Backbone interact. energy: -0.966 local terms energy: -238.807687 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -67.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -627.071253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.071253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.071253 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -186.842 Base-Backbone interact. energy: -0.922 local terms energy: -196.941861 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -45.433 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: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -630.626206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.626206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.626206 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -177.491 Base-Backbone interact. energy: -1.766 local terms energy: -194.589225 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.802 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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -559.339530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.339530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.339530 (E_RNA) where: Base-Base interactions energy: -373.914 where: short stacking energy: -189.784 Base-Backbone interact. energy: -0.118 local terms energy: -185.307155 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -51.136 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: 141 Temperature: 1.150000 Total energy: -500.118186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.118186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.118186 (E_RNA) where: Base-Base interactions energy: -310.274 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.929 local terms energy: -188.915320 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -420.025137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.025137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.025137 (E_RNA) where: Base-Base interactions energy: -258.050 where: short stacking energy: -127.017 Base-Backbone interact. energy: 0.180 local terms energy: -162.154657 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -267.364937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.364937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.364937 (E_RNA) where: Base-Base interactions energy: -123.674 where: short stacking energy: -77.287 Base-Backbone interact. energy: -0.233 local terms energy: -143.457396 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -304.612861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.612861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.612861 (E_RNA) where: Base-Base interactions energy: -192.838 where: short stacking energy: -100.567 Base-Backbone interact. energy: 2.745 local terms energy: -114.519404 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -202.786042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.786042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.786042 (E_RNA) where: Base-Base interactions energy: -74.060 where: short stacking energy: -70.130 Base-Backbone interact. energy: -0.764 local terms energy: -127.962627 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -717.310129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.310129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.310129 (E_RNA) where: Base-Base interactions energy: -487.980 where: short stacking energy: -224.735 Base-Backbone interact. energy: -0.371 local terms energy: -228.959479 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -63.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -697.192573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.192573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.192573 (E_RNA) where: Base-Base interactions energy: -489.440 where: short stacking energy: -197.573 Base-Backbone interact. energy: 0.348 local terms energy: -208.100987 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -56.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -608.939555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.939555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.939555 (E_RNA) where: Base-Base interactions energy: -412.055 where: short stacking energy: -171.938 Base-Backbone interact. energy: -1.070 local terms energy: -195.814138 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -580.868163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.868163 (E_RNA) where: Base-Base interactions energy: -402.287 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.255 local terms energy: -178.326559 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -550.068877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.068877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068877 (E_RNA) where: Base-Base interactions energy: -364.942 where: short stacking energy: -180.500 Base-Backbone interact. energy: -0.471 local terms energy: -184.655382 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -500.303303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.303303 (E_RNA) where: Base-Base interactions energy: -314.296 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.221 local terms energy: -185.786501 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -446.715671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.715671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.715671 (E_RNA) where: Base-Base interactions energy: -284.808 where: short stacking energy: -122.227 Base-Backbone interact. energy: -0.350 local terms energy: -161.557767 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -288.077107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.077107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.077107 (E_RNA) where: Base-Base interactions energy: -144.133 where: short stacking energy: -78.992 Base-Backbone interact. energy: 0.591 local terms energy: -144.534647 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -23.327 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: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -359.793644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.793644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.793644 (E_RNA) where: Base-Base interactions energy: -206.415 where: short stacking energy: -106.283 Base-Backbone interact. energy: -0.298 local terms energy: -153.080559 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -185.283922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.283922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.283922 (E_RNA) where: Base-Base interactions energy: -78.053 where: short stacking energy: -46.370 Base-Backbone interact. energy: -0.995 local terms energy: -106.236068 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: 5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -716.249353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.249353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.249353 (E_RNA) where: Base-Base interactions energy: -477.610 where: short stacking energy: -225.701 Base-Backbone interact. energy: -0.331 local terms energy: -238.308592 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -65.183 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: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -700.437537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.437537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.437537 (E_RNA) where: Base-Base interactions energy: -490.371 where: short stacking energy: -206.307 Base-Backbone interact. energy: 2.365 local terms energy: -212.431410 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -599.051468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.051468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.051468 (E_RNA) where: Base-Base interactions energy: -419.777 where: short stacking energy: -178.258 Base-Backbone interact. energy: -2.628 local terms energy: -176.646216 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -47.970 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -577.553731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.553731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.553731 (E_RNA) where: Base-Base interactions energy: -391.013 where: short stacking energy: -176.885 Base-Backbone interact. energy: -0.387 local terms energy: -186.154321 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -576.520175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.520175 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -179.961 Base-Backbone interact. energy: -0.419 local terms energy: -171.448224 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -495.500619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.500619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.500619 (E_RNA) where: Base-Base interactions energy: -326.831 where: short stacking energy: -145.019 Base-Backbone interact. energy: 3.066 local terms energy: -171.736054 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -436.880174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.880174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.880174 (E_RNA) where: Base-Base interactions energy: -280.583 where: short stacking energy: -135.518 Base-Backbone interact. energy: -1.003 local terms energy: -155.294225 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -32.409 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: 143 Temperature: 1.250000 Total energy: -336.404930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.404930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.404930 (E_RNA) where: Base-Base interactions energy: -188.420 where: short stacking energy: -95.505 Base-Backbone interact. energy: 1.882 local terms energy: -149.867042 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -279.392525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.392525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.392525 (E_RNA) where: Base-Base interactions energy: -141.499 where: short stacking energy: -81.308 Base-Backbone interact. energy: -0.545 local terms energy: -137.349016 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -8.945 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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -175.396230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.396230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.396230 (E_RNA) where: Base-Base interactions energy: -61.913 where: short stacking energy: -54.959 Base-Backbone interact. energy: 2.132 local terms energy: -115.615695 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -12.308 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: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -712.340407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.340407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.340407 (E_RNA) where: Base-Base interactions energy: -486.062 where: short stacking energy: -226.222 Base-Backbone interact. energy: 0.221 local terms energy: -226.499118 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -65.929 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: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -702.279271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.279271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.279271 (E_RNA) where: Base-Base interactions energy: -484.026 where: short stacking energy: -197.474 Base-Backbone interact. energy: 1.997 local terms energy: -220.250692 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -58.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -608.462202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.462202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.462202 (E_RNA) where: Base-Base interactions energy: -406.359 where: short stacking energy: -183.774 Base-Backbone interact. energy: -0.161 local terms energy: -201.942354 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -609.251144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.251144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.251144 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -174.266 Base-Backbone interact. energy: 1.133 local terms energy: -191.047898 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -43.672 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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -569.601815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.601815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.601815 (E_RNA) where: Base-Base interactions energy: -382.547 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.725 local terms energy: -186.330678 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -499.448768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.448768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.448768 (E_RNA) where: Base-Base interactions energy: -322.755 where: short stacking energy: -163.910 Base-Backbone interact. energy: 0.019 local terms energy: -176.712829 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -426.151207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.151207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.151207 (E_RNA) where: Base-Base interactions energy: -265.731 where: short stacking energy: -109.011 Base-Backbone interact. energy: 0.784 local terms energy: -161.203593 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -318.269675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.269675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.269675 (E_RNA) where: Base-Base interactions energy: -191.251 where: short stacking energy: -90.333 Base-Backbone interact. energy: 0.298 local terms energy: -127.317525 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -13.340 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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -246.507561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.507561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.507561 (E_RNA) where: Base-Base interactions energy: -111.824 where: short stacking energy: -65.797 Base-Backbone interact. energy: 1.069 local terms energy: -135.752617 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: 0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -188.546010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.546010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.546010 (E_RNA) where: Base-Base interactions energy: -68.998 where: short stacking energy: -57.047 Base-Backbone interact. energy: 4.243 local terms energy: -123.791105 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.691 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: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -725.169066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.169066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.169066 (E_RNA) where: Base-Base interactions energy: -499.626 where: short stacking energy: -232.850 Base-Backbone interact. energy: -0.029 local terms energy: -225.513593 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -67.530 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -713.529574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.529574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.529574 (E_RNA) where: Base-Base interactions energy: -507.069 where: short stacking energy: -212.710 Base-Backbone interact. energy: 0.231 local terms energy: -206.691335 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -598.457753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.457753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.457753 (E_RNA) where: Base-Base interactions energy: -395.308 where: short stacking energy: -186.228 Base-Backbone interact. energy: -0.431 local terms energy: -202.718122 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -50.816 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: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -576.691651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.691651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.691651 (E_RNA) where: Base-Base interactions energy: -390.283 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.451 local terms energy: -185.957503 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -43.904 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: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -579.583005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.583005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.583005 (E_RNA) where: Base-Base interactions energy: -396.515 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.541 local terms energy: -182.526739 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -470.241598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.241598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.241598 (E_RNA) where: Base-Base interactions energy: -293.557 where: short stacking energy: -148.697 Base-Backbone interact. energy: 1.134 local terms energy: -177.818563 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -432.783531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.783531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.783531 (E_RNA) where: Base-Base interactions energy: -257.737 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.275 local terms energy: -174.771173 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -281.039031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.039031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.039031 (E_RNA) where: Base-Base interactions energy: -137.657 where: short stacking energy: -69.033 Base-Backbone interact. energy: 0.171 local terms energy: -143.552698 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -28.590 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: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -340.437006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.437006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.437006 (E_RNA) where: Base-Base interactions energy: -202.111 where: short stacking energy: -95.854 Base-Backbone interact. energy: -2.122 local terms energy: -136.204567 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -22.239 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -182.190861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.190861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.190861 (E_RNA) where: Base-Base interactions energy: -54.902 where: short stacking energy: -49.988 Base-Backbone interact. energy: 2.195 local terms energy: -129.483626 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: 4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -733.455257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.455257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.455257 (E_RNA) where: Base-Base interactions energy: -498.231 where: short stacking energy: -237.123 Base-Backbone interact. energy: -0.480 local terms energy: -234.744709 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -69.734 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -696.539300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.539300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.539300 (E_RNA) where: Base-Base interactions energy: -502.576 where: short stacking energy: -211.557 Base-Backbone interact. energy: -1.358 local terms energy: -192.605510 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.215 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: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -609.765796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.765796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.765796 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -167.714 Base-Backbone interact. energy: -1.137 local terms energy: -188.623692 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -577.625557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.625557 (E_RNA) where: Base-Base interactions energy: -378.142 where: short stacking energy: -170.084 Base-Backbone interact. energy: 0.104 local terms energy: -199.587081 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -48.677 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: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -606.534962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.534962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.534962 (E_RNA) where: Base-Base interactions energy: -402.296 where: short stacking energy: -170.755 Base-Backbone interact. energy: -2.173 local terms energy: -202.065867 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -483.514649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.514649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.514649 (E_RNA) where: Base-Base interactions energy: -305.329 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.257 local terms energy: -177.929180 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -439.797785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.797785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.797785 (E_RNA) where: Base-Base interactions energy: -280.900 where: short stacking energy: -123.831 Base-Backbone interact. energy: -1.648 local terms energy: -157.250607 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -304.946538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.946538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.946538 (E_RNA) where: Base-Base interactions energy: -174.425 where: short stacking energy: -94.086 Base-Backbone interact. energy: -0.643 local terms energy: -129.878405 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -11.458 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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -359.917578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.917578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.917578 (E_RNA) where: Base-Base interactions energy: -208.000 where: short stacking energy: -106.976 Base-Backbone interact. energy: -0.749 local terms energy: -151.168599 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -187.206993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.206993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.206993 (E_RNA) where: Base-Base interactions energy: -64.286 where: short stacking energy: -39.516 Base-Backbone interact. energy: 0.758 local terms energy: -123.679221 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -15.516 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: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -728.201533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.201533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.201533 (E_RNA) where: Base-Base interactions energy: -497.952 where: short stacking energy: -237.529 Base-Backbone interact. energy: -0.409 local terms energy: -229.840439 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -70.136 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: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -688.668580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.668580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.668580 (E_RNA) where: Base-Base interactions energy: -477.241 where: short stacking energy: -201.641 Base-Backbone interact. energy: -0.378 local terms energy: -211.049893 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -618.666947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.666947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.666947 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -189.405 Base-Backbone interact. energy: -0.843 local terms energy: -185.754325 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -589.316863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.316863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.316863 (E_RNA) where: Base-Base interactions energy: -388.847 where: short stacking energy: -179.772 Base-Backbone interact. energy: -0.109 local terms energy: -200.360364 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -620.963872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.963872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.963872 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -177.661 Base-Backbone interact. energy: -1.921 local terms energy: -190.430326 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -474.681481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.681481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.681481 (E_RNA) where: Base-Base interactions energy: -292.101 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.595 local terms energy: -181.985527 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -428.866313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.866313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.866313 (E_RNA) where: Base-Base interactions energy: -256.483 where: short stacking energy: -121.820 Base-Backbone interact. energy: 1.964 local terms energy: -174.346502 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -413.215610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.215610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.215610 (E_RNA) where: Base-Base interactions energy: -269.984 where: short stacking energy: -113.675 Base-Backbone interact. energy: -1.333 local terms energy: -141.899123 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -310.974756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.974756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.974756 (E_RNA) where: Base-Base interactions energy: -172.601 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.782 local terms energy: -137.591563 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -182.545160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.545160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.545160 (E_RNA) where: Base-Base interactions energy: -63.734 where: short stacking energy: -52.951 Base-Backbone interact. energy: -0.667 local terms energy: -118.144781 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: 3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -717.246157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.246157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.246157 (E_RNA) where: Base-Base interactions energy: -500.800 where: short stacking energy: -236.523 Base-Backbone interact. energy: -0.094 local terms energy: -216.352006 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -66.737 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: 148 Temperature: 0.950000 Total energy: -716.626325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.626325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.626325 (E_RNA) where: Base-Base interactions energy: -496.030 where: short stacking energy: -208.454 Base-Backbone interact. energy: 4.358 local terms energy: -224.954602 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -55.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -616.984781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.984781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.984781 (E_RNA) where: Base-Base interactions energy: -418.552 where: short stacking energy: -175.715 Base-Backbone interact. energy: -1.123 local terms energy: -197.309277 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -567.849869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.849869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.849869 (E_RNA) where: Base-Base interactions energy: -387.406 where: short stacking energy: -180.903 Base-Backbone interact. energy: -0.241 local terms energy: -180.202679 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -613.829811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.829811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.829811 (E_RNA) where: Base-Base interactions energy: -421.117 where: short stacking energy: -164.829 Base-Backbone interact. energy: -1.567 local terms energy: -191.146452 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -492.092428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.092428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.092428 (E_RNA) where: Base-Base interactions energy: -304.635 where: short stacking energy: -151.611 Base-Backbone interact. energy: -1.168 local terms energy: -186.290176 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -436.272619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.272619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.272619 (E_RNA) where: Base-Base interactions energy: -285.986 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.483 local terms energy: -149.803544 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -428.621641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.621641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.621641 (E_RNA) where: Base-Base interactions energy: -279.134 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.043 local terms energy: -149.444336 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -25.527 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: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -252.075829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.075829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.075829 (E_RNA) where: Base-Base interactions energy: -130.176 where: short stacking energy: -76.417 Base-Backbone interact. energy: 0.262 local terms energy: -122.161534 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.756 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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -187.227771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.227771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.227771 (E_RNA) where: Base-Base interactions energy: -64.080 where: short stacking energy: -37.459 Base-Backbone interact. energy: 2.072 local terms energy: -125.219561 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -721.540282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.540282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.540282 (E_RNA) where: Base-Base interactions energy: -488.286 where: short stacking energy: -221.595 Base-Backbone interact. energy: -0.317 local terms energy: -232.937562 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -60.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -685.158658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.158658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.158658 (E_RNA) where: Base-Base interactions energy: -483.163 where: short stacking energy: -212.431 Base-Backbone interact. energy: -0.319 local terms energy: -201.676285 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -624.963743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.963743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.963743 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -178.780 Base-Backbone interact. energy: -0.283 local terms energy: -204.691394 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -644.244880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.244880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.244880 (E_RNA) where: Base-Base interactions energy: -442.771 where: short stacking energy: -178.796 Base-Backbone interact. energy: -0.552 local terms energy: -200.921590 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -53.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -546.331239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.331239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.331239 (E_RNA) where: Base-Base interactions energy: -354.988 where: short stacking energy: -153.381 Base-Backbone interact. energy: -1.565 local terms energy: -189.777814 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -44.368 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: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -504.466858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.466858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.466858 (E_RNA) where: Base-Base interactions energy: -319.243 where: short stacking energy: -164.656 Base-Backbone interact. energy: 2.379 local terms energy: -187.602857 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -48.495 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: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -420.143124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.143124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.143124 (E_RNA) where: Base-Base interactions energy: -257.639 where: short stacking energy: -130.909 Base-Backbone interact. energy: -0.678 local terms energy: -161.825661 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -405.622327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.622327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.622327 (E_RNA) where: Base-Base interactions energy: -251.395 where: short stacking energy: -121.706 Base-Backbone interact. energy: -0.430 local terms energy: -153.797458 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -24.003 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: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -282.805038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.805038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.805038 (E_RNA) where: Base-Base interactions energy: -136.416 where: short stacking energy: -80.156 Base-Backbone interact. energy: 0.048 local terms energy: -146.436579 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -12.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -184.497050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.497050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.497050 (E_RNA) where: Base-Base interactions energy: -66.849 where: short stacking energy: -55.888 Base-Backbone interact. energy: 0.062 local terms energy: -117.709429 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: 2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -726.866412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.866412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.866412 (E_RNA) where: Base-Base interactions energy: -498.034 where: short stacking energy: -234.817 Base-Backbone interact. energy: -0.229 local terms energy: -228.603527 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -62.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -691.164630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.164630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.164630 (E_RNA) where: Base-Base interactions energy: -465.015 where: short stacking energy: -200.329 Base-Backbone interact. energy: 0.464 local terms energy: -226.614046 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -658.628437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.628437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.628437 (E_RNA) where: Base-Base interactions energy: -464.206 where: short stacking energy: -191.088 Base-Backbone interact. energy: -1.056 local terms energy: -193.367043 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -597.715854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.715854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.715854 (E_RNA) where: Base-Base interactions energy: -415.627 where: short stacking energy: -173.679 Base-Backbone interact. energy: 0.185 local terms energy: -182.274141 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -570.877567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.877567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877567 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.846 local terms energy: -191.972765 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -49.816 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -527.045069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.045069 (E_RNA) where: Base-Base interactions energy: -343.733 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.481 local terms energy: -182.831116 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -446.586919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.586919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.586919 (E_RNA) where: Base-Base interactions energy: -283.063 where: short stacking energy: -141.648 Base-Backbone interact. energy: -0.675 local terms energy: -162.849238 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -39.405 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: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -432.060219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.060219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.060219 (E_RNA) where: Base-Base interactions energy: -282.695 where: short stacking energy: -136.898 Base-Backbone interact. energy: 0.543 local terms energy: -149.907513 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -265.480696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.480696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.480696 (E_RNA) where: Base-Base interactions energy: -128.550 where: short stacking energy: -69.377 Base-Backbone interact. energy: 1.242 local terms energy: -138.172124 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -198.514787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.514787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.514787 (E_RNA) where: Base-Base interactions energy: -74.467 where: short stacking energy: -68.272 Base-Backbone interact. energy: 0.459 local terms energy: -124.506219 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -725.721761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.721761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.721761 (E_RNA) where: Base-Base interactions energy: -491.024 where: short stacking energy: -234.949 Base-Backbone interact. energy: -0.052 local terms energy: -234.645302 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -67.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -662.045664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.045664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.045664 (E_RNA) where: Base-Base interactions energy: -456.158 where: short stacking energy: -190.125 Base-Backbone interact. energy: -1.470 local terms energy: -204.418251 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -672.989712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.989712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.989712 (E_RNA) where: Base-Base interactions energy: -465.011 where: short stacking energy: -212.287 Base-Backbone interact. energy: -1.149 local terms energy: -206.829235 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -54.634 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: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -597.120695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.120695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120695 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -178.231 Base-Backbone interact. energy: -1.606 local terms energy: -192.999278 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -549.989929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.989929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.989929 (E_RNA) where: Base-Base interactions energy: -351.294 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.078 local terms energy: -198.618264 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -49.320 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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -464.894302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.894302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.894302 (E_RNA) where: Base-Base interactions energy: -299.313 where: short stacking energy: -151.688 Base-Backbone interact. energy: 3.404 local terms energy: -168.984432 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -492.637279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.637279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.637279 (E_RNA) where: Base-Base interactions energy: -330.525 where: short stacking energy: -135.704 Base-Backbone interact. energy: -1.452 local terms energy: -160.660750 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -444.196675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.196675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.196675 (E_RNA) where: Base-Base interactions energy: -303.860 where: short stacking energy: -124.867 Base-Backbone interact. energy: -0.208 local terms energy: -140.128326 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -292.457197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.457197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.457197 (E_RNA) where: Base-Base interactions energy: -141.990 where: short stacking energy: -91.014 Base-Backbone interact. energy: -0.610 local terms energy: -149.857102 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -10.006 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: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -169.837751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.837751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.837751 (E_RNA) where: Base-Base interactions energy: -72.972 where: short stacking energy: -56.385 Base-Backbone interact. energy: -0.331 local terms energy: -96.535333 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: 2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -736.429198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.429198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.429198 (E_RNA) where: Base-Base interactions energy: -509.466 where: short stacking energy: -241.316 Base-Backbone interact. energy: -0.061 local terms energy: -226.902087 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -66.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -653.749858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.749858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.749858 (E_RNA) where: Base-Base interactions energy: -463.739 where: short stacking energy: -190.318 Base-Backbone interact. energy: -1.931 local terms energy: -188.080015 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -51.234 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: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -699.304928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.304928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.304928 (E_RNA) where: Base-Base interactions energy: -489.374 where: short stacking energy: -206.185 Base-Backbone interact. energy: 0.558 local terms energy: -210.488924 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -56.323 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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -610.521945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.521945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.521945 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -183.011 Base-Backbone interact. energy: -0.765 local terms energy: -199.001439 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -560.417396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.417396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.417396 (E_RNA) where: Base-Base interactions energy: -370.527 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.596 local terms energy: -189.293853 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -457.021147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.021147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.021147 (E_RNA) where: Base-Base interactions energy: -290.908 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.939 local terms energy: -165.174571 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -512.968262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.968262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.968262 (E_RNA) where: Base-Base interactions energy: -339.918 where: short stacking energy: -144.834 Base-Backbone interact. energy: 0.613 local terms energy: -173.663881 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -408.493972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.493972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.493972 (E_RNA) where: Base-Base interactions energy: -262.945 where: short stacking energy: -119.487 Base-Backbone interact. energy: 2.248 local terms energy: -147.797599 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -27.156 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: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -270.279759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.279759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.279759 (E_RNA) where: Base-Base interactions energy: -139.121 where: short stacking energy: -81.699 Base-Backbone interact. energy: 0.041 local terms energy: -131.199927 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -23.869 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: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -164.113950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.113950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.113950 (E_RNA) where: Base-Base interactions energy: -56.672 where: short stacking energy: -46.147 Base-Backbone interact. energy: -0.418 local terms energy: -107.024192 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -13.935 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: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -743.642327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.642327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.642327 (E_RNA) where: Base-Base interactions energy: -501.397 where: short stacking energy: -248.385 Base-Backbone interact. energy: -0.037 local terms energy: -242.207880 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -69.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -700.556688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.556688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.556688 (E_RNA) where: Base-Base interactions energy: -486.200 where: short stacking energy: -205.983 Base-Backbone interact. energy: -1.366 local terms energy: -212.990297 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -644.796617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.796617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.796617 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -185.757 Base-Backbone interact. energy: -0.623 local terms energy: -205.003446 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -50.826 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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -613.043814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.043814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.043814 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -183.458 Base-Backbone interact. energy: -0.639 local terms energy: -193.407290 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.862 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -583.710650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.710650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.710650 (E_RNA) where: Base-Base interactions energy: -383.631 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.222 local terms energy: -199.857981 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -566.153740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.153740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153740 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -167.862 Base-Backbone interact. energy: -1.034 local terms energy: -180.847592 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -440.690633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.690633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.690633 (E_RNA) where: Base-Base interactions energy: -278.354 where: short stacking energy: -137.174 Base-Backbone interact. energy: -0.714 local terms energy: -161.623432 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -256.545980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.545980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.545980 (E_RNA) where: Base-Base interactions energy: -117.759 where: short stacking energy: -74.081 Base-Backbone interact. energy: -0.794 local terms energy: -137.992516 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -8.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -438.305336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.305336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.305336 (E_RNA) where: Base-Base interactions energy: -285.244 where: short stacking energy: -123.557 Base-Backbone interact. energy: 0.144 local terms energy: -153.205282 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -186.553266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.553266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.553266 (E_RNA) where: Base-Base interactions energy: -79.941 where: short stacking energy: -48.629 Base-Backbone interact. energy: 0.819 local terms energy: -107.431417 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: 6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -710.194741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.194741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.194741 (E_RNA) where: Base-Base interactions energy: -498.046 where: short stacking energy: -202.947 Base-Backbone interact. energy: -0.595 local terms energy: -211.553412 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -54.495 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -714.295300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.295300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.295300 (E_RNA) where: Base-Base interactions energy: -504.039 where: short stacking energy: -234.603 Base-Backbone interact. energy: -0.029 local terms energy: -210.227383 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -65.160 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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -623.843579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.843579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.843579 (E_RNA) where: Base-Base interactions energy: -431.586 where: short stacking energy: -169.149 Base-Backbone interact. energy: -1.277 local terms energy: -190.980089 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -41.815 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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -634.298294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.298294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.298294 (E_RNA) where: Base-Base interactions energy: -445.329 where: short stacking energy: -191.210 Base-Backbone interact. energy: -0.260 local terms energy: -188.709705 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -49.623 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -587.091247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.091247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091247 (E_RNA) where: Base-Base interactions energy: -403.900 where: short stacking energy: -173.972 Base-Backbone interact. energy: -0.588 local terms energy: -182.603681 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -39.783 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: 154 Temperature: 1.150000 Total energy: -538.568521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.568521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.568521 (E_RNA) where: Base-Base interactions energy: -362.477 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.562 local terms energy: -175.528927 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -433.636669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.636669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.636669 (E_RNA) where: Base-Base interactions energy: -265.288 where: short stacking energy: -146.517 Base-Backbone interact. energy: 0.002 local terms energy: -168.351040 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -271.249197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.249197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.249197 (E_RNA) where: Base-Base interactions energy: -136.436 where: short stacking energy: -88.587 Base-Backbone interact. energy: -0.756 local terms energy: -134.056758 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -464.073846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.073846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.073846 (E_RNA) where: Base-Base interactions energy: -299.644 where: short stacking energy: -128.384 Base-Backbone interact. energy: 0.208 local terms energy: -164.637424 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -202.370546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.370546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.370546 (E_RNA) where: Base-Base interactions energy: -92.276 where: short stacking energy: -80.193 Base-Backbone interact. energy: 0.395 local terms energy: -110.490043 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -719.101905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.101905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.101905 (E_RNA) where: Base-Base interactions energy: -489.331 where: short stacking energy: -206.930 Base-Backbone interact. energy: -0.202 local terms energy: -229.569359 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -59.432 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -722.539948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.539948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.539948 (E_RNA) where: Base-Base interactions energy: -492.796 where: short stacking energy: -233.321 Base-Backbone interact. energy: -0.093 local terms energy: -229.650389 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -69.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -634.314093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.314093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.314093 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.889 local terms energy: -196.142122 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -614.432721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.432721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.432721 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -187.561 Base-Backbone interact. energy: -0.672 local terms energy: -187.950595 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -49.837 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: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -636.535003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.535003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.535003 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -180.348 Base-Backbone interact. energy: 0.947 local terms energy: -207.120288 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -49.295 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: 155 Temperature: 1.150000 Total energy: -473.158585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.158585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.158585 (E_RNA) where: Base-Base interactions energy: -312.649 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.507 local terms energy: -160.003185 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -454.498067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.498067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.498067 (E_RNA) where: Base-Base interactions energy: -290.340 where: short stacking energy: -141.507 Base-Backbone interact. energy: 0.136 local terms energy: -164.294203 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -35.490 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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -452.274941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.274941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.274941 (E_RNA) where: Base-Base interactions energy: -278.937 where: short stacking energy: -131.154 Base-Backbone interact. energy: -0.271 local terms energy: -173.067044 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -249.906790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.906790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.906790 (E_RNA) where: Base-Base interactions energy: -125.430 where: short stacking energy: -81.070 Base-Backbone interact. energy: -0.608 local terms energy: -123.869746 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -185.229524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.229524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.229524 (E_RNA) where: Base-Base interactions energy: -61.924 where: short stacking energy: -59.691 Base-Backbone interact. energy: 2.455 local terms energy: -125.760730 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -19.594 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -724.007239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.007239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.007239 (E_RNA) where: Base-Base interactions energy: -490.065 where: short stacking energy: -228.363 Base-Backbone interact. energy: -0.147 local terms energy: -233.795888 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -67.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -702.253303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.253303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.253303 (E_RNA) where: Base-Base interactions energy: -495.216 where: short stacking energy: -209.791 Base-Backbone interact. energy: 0.346 local terms energy: -207.383236 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -613.203729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.203729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.203729 (E_RNA) where: Base-Base interactions energy: -420.605 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.259 local terms energy: -192.339200 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -48.130 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: 156 Temperature: 1.050000 Total energy: -619.196414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.196414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.196414 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -170.188 Base-Backbone interact. energy: -1.400 local terms energy: -182.763820 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -40.869 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -618.754185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.754185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.754185 (E_RNA) where: Base-Base interactions energy: -433.183 where: short stacking energy: -175.377 Base-Backbone interact. energy: 0.292 local terms energy: -185.863218 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -39.370 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: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -473.250084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.250084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.250084 (E_RNA) where: Base-Base interactions energy: -302.371 where: short stacking energy: -137.219 Base-Backbone interact. energy: -0.397 local terms energy: -170.482567 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -481.000906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.000906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.000906 (E_RNA) where: Base-Base interactions energy: -306.667 where: short stacking energy: -145.892 Base-Backbone interact. energy: 0.662 local terms energy: -174.995989 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -449.496657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.496657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.496657 (E_RNA) where: Base-Base interactions energy: -298.616 where: short stacking energy: -146.332 Base-Backbone interact. energy: 1.891 local terms energy: -152.771119 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -243.543706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.543706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.543706 (E_RNA) where: Base-Base interactions energy: -118.437 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.580 local terms energy: -124.526066 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: 1.271 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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -190.716087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.716087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.716087 (E_RNA) where: Base-Base interactions energy: -60.246 where: short stacking energy: -59.073 Base-Backbone interact. energy: 0.399 local terms energy: -130.869319 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -16.401 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: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -724.829448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.829448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.829448 (E_RNA) where: Base-Base interactions energy: -486.950 where: short stacking energy: -225.190 Base-Backbone interact. energy: -0.192 local terms energy: -237.687148 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -68.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -700.983728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.983728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.983728 (E_RNA) where: Base-Base interactions energy: -497.903 where: short stacking energy: -213.778 Base-Backbone interact. energy: 3.141 local terms energy: -206.221316 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -56.439 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -645.207455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.207455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.207455 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -193.311 Base-Backbone interact. energy: -0.297 local terms energy: -213.673416 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -655.196640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.196640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.196640 (E_RNA) where: Base-Base interactions energy: -450.378 where: short stacking energy: -189.402 Base-Backbone interact. energy: -0.484 local terms energy: -204.334900 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -50.437 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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -619.131979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.131979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.131979 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.378 local terms energy: -194.050172 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -506.966777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.966777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.966777 (E_RNA) where: Base-Base interactions energy: -327.778 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.107 local terms energy: -179.081594 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -39.568 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: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -478.970547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.970547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.970547 (E_RNA) where: Base-Base interactions energy: -311.455 where: short stacking energy: -154.996 Base-Backbone interact. energy: 3.046 local terms energy: -170.561173 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -444.871759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.871759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.871759 (E_RNA) where: Base-Base interactions energy: -278.482 where: short stacking energy: -127.613 Base-Backbone interact. energy: -0.534 local terms energy: -165.856143 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -242.007641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.007641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.007641 (E_RNA) where: Base-Base interactions energy: -123.416 where: short stacking energy: -80.446 Base-Backbone interact. energy: 1.130 local terms energy: -119.722251 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -194.891180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.891180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.891180 (E_RNA) where: Base-Base interactions energy: -77.825 where: short stacking energy: -47.144 Base-Backbone interact. energy: 4.838 local terms energy: -121.904159 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -18.582 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: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -734.505340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.505340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.505340 (E_RNA) where: Base-Base interactions energy: -489.285 where: short stacking energy: -226.136 Base-Backbone interact. energy: -0.194 local terms energy: -245.026328 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -691.309641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.309641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.309641 (E_RNA) where: Base-Base interactions energy: -502.904 where: short stacking energy: -211.452 Base-Backbone interact. energy: 1.560 local terms energy: -189.965148 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -51.616 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: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -677.023185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.023185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.023185 (E_RNA) where: Base-Base interactions energy: -469.427 where: short stacking energy: -188.578 Base-Backbone interact. energy: 1.613 local terms energy: -209.209693 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -615.012815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.012815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.012815 (E_RNA) where: Base-Base interactions energy: -420.009 where: short stacking energy: -184.606 Base-Backbone interact. energy: 1.105 local terms energy: -196.108203 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -45.108 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -560.528440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.528440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.528440 (E_RNA) where: Base-Base interactions energy: -359.598 where: short stacking energy: -185.254 Base-Backbone interact. energy: -0.225 local terms energy: -200.705739 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -602.638567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.638567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.638567 (E_RNA) where: Base-Base interactions energy: -411.237 where: short stacking energy: -171.782 Base-Backbone interact. energy: -2.199 local terms energy: -189.202638 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -479.065981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.065981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.065981 (E_RNA) where: Base-Base interactions energy: -300.632 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.011 local terms energy: -178.422856 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -436.708056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.708056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.708056 (E_RNA) where: Base-Base interactions energy: -283.793 where: short stacking energy: -116.482 Base-Backbone interact. energy: -0.212 local terms energy: -152.702790 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -251.541914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.541914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.541914 (E_RNA) where: Base-Base interactions energy: -135.164 where: short stacking energy: -80.089 Base-Backbone interact. energy: 1.857 local terms energy: -118.234638 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -191.110395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.110395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.110395 (E_RNA) where: Base-Base interactions energy: -82.849 where: short stacking energy: -53.872 Base-Backbone interact. energy: -0.932 local terms energy: -107.329853 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -12.708 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: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -745.984225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.984225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.984225 (E_RNA) where: Base-Base interactions energy: -504.923 where: short stacking energy: -236.747 Base-Backbone interact. energy: -0.336 local terms energy: -240.725151 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -67.235 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -697.944904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.944904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.944904 (E_RNA) where: Base-Base interactions energy: -484.097 where: short stacking energy: -210.505 Base-Backbone interact. energy: 0.225 local terms energy: -214.073185 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -55.155 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -691.500779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.500779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.500779 (E_RNA) where: Base-Base interactions energy: -481.085 where: short stacking energy: -196.256 Base-Backbone interact. energy: -0.495 local terms energy: -209.920663 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -57.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -621.219489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.219489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.219489 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -183.130 Base-Backbone interact. energy: 0.202 local terms energy: -193.682123 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -45.302 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: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -521.167175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.167175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.167175 (E_RNA) where: Base-Base interactions energy: -342.003 where: short stacking energy: -155.745 Base-Backbone interact. energy: 0.815 local terms energy: -179.978822 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -572.631379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.631379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.631379 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -169.595 Base-Backbone interact. energy: -1.327 local terms energy: -176.722825 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -474.694761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.694761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.694761 (E_RNA) where: Base-Base interactions energy: -295.001 where: short stacking energy: -143.213 Base-Backbone interact. energy: 3.398 local terms energy: -183.090864 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -439.076560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.076560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.076560 (E_RNA) where: Base-Base interactions energy: -281.956 where: short stacking energy: -124.159 Base-Backbone interact. energy: -0.332 local terms energy: -156.788843 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -31.759 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: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -238.827493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.827493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.827493 (E_RNA) where: Base-Base interactions energy: -119.502 where: short stacking energy: -63.613 Base-Backbone interact. energy: -0.320 local terms energy: -119.005159 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -8.354 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: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -194.919307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.919307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.919307 (E_RNA) where: Base-Base interactions energy: -79.823 where: short stacking energy: -76.959 Base-Backbone interact. energy: -0.561 local terms energy: -114.535147 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -732.410624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.410624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.410624 (E_RNA) where: Base-Base interactions energy: -498.237 where: short stacking energy: -236.268 Base-Backbone interact. energy: -0.579 local terms energy: -233.595415 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -70.571 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: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -719.031307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.031307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.031307 (E_RNA) where: Base-Base interactions energy: -492.979 where: short stacking energy: -214.356 Base-Backbone interact. energy: 0.213 local terms energy: -226.265359 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -57.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -703.257100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.257100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.257100 (E_RNA) where: Base-Base interactions energy: -494.155 where: short stacking energy: -200.193 Base-Backbone interact. energy: -1.730 local terms energy: -207.372468 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -57.314 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -608.097285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.097285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.097285 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -189.181 Base-Backbone interact. energy: 3.429 local terms energy: -198.043871 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -52.854 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: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -598.002569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.002569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.002569 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.451 local terms energy: -187.908787 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -46.214 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -545.136075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.136075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.136075 (E_RNA) where: Base-Base interactions energy: -342.121 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.918 local terms energy: -202.096620 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -460.847119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.847119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.847119 (E_RNA) where: Base-Base interactions energy: -292.014 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.995 local terms energy: -167.838105 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -407.076721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.076721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.076721 (E_RNA) where: Base-Base interactions energy: -237.213 where: short stacking energy: -112.892 Base-Backbone interact. energy: 0.932 local terms energy: -170.795163 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -252.595132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.595132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.595132 (E_RNA) where: Base-Base interactions energy: -129.820 where: short stacking energy: -75.035 Base-Backbone interact. energy: -0.198 local terms energy: -122.577170 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -5.127 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: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -177.070827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.070827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.070827 (E_RNA) where: Base-Base interactions energy: -69.583 where: short stacking energy: -64.729 Base-Backbone interact. energy: -0.464 local terms energy: -107.023934 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -729.491639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.491639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.491639 (E_RNA) where: Base-Base interactions energy: -502.426 where: short stacking energy: -234.063 Base-Backbone interact. energy: -0.053 local terms energy: -227.013331 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -67.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -709.956031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.956031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.956031 (E_RNA) where: Base-Base interactions energy: -499.760 where: short stacking energy: -209.607 Base-Backbone interact. energy: -0.888 local terms energy: -209.307844 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -62.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -682.785995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.785995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.785995 (E_RNA) where: Base-Base interactions energy: -479.676 where: short stacking energy: -210.403 Base-Backbone interact. energy: -0.993 local terms energy: -202.116659 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -54.093 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: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -611.801422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.801422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.801422 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -175.712 Base-Backbone interact. energy: -1.541 local terms energy: -193.304437 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -55.330 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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -571.480386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.480386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.480386 (E_RNA) where: Base-Base interactions energy: -403.126 where: short stacking energy: -174.675 Base-Backbone interact. energy: 0.083 local terms energy: -168.437134 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -543.702938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.702938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.702938 (E_RNA) where: Base-Base interactions energy: -358.830 where: short stacking energy: -155.494 Base-Backbone interact. energy: -0.593 local terms energy: -184.280184 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -479.807153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.807153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.807153 (E_RNA) where: Base-Base interactions energy: -314.765 where: short stacking energy: -145.613 Base-Backbone interact. energy: 0.019 local terms energy: -165.060471 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -403.590224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.590224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.590224 (E_RNA) where: Base-Base interactions energy: -249.070 where: short stacking energy: -128.693 Base-Backbone interact. energy: -0.805 local terms energy: -153.715424 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -279.140466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.140466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.140466 (E_RNA) where: Base-Base interactions energy: -136.476 where: short stacking energy: -97.322 Base-Backbone interact. energy: -0.606 local terms energy: -142.058020 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -10.502 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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -180.456613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.456613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.456613 (E_RNA) where: Base-Base interactions energy: -71.827 where: short stacking energy: -65.176 Base-Backbone interact. energy: -0.397 local terms energy: -108.231765 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.904 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: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -731.317828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.317828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.317828 (E_RNA) where: Base-Base interactions energy: -496.926 where: short stacking energy: -220.336 Base-Backbone interact. energy: -0.334 local terms energy: -234.057870 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -64.541 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: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -720.712044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.712044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.712044 (E_RNA) where: Base-Base interactions energy: -503.777 where: short stacking energy: -233.242 Base-Backbone interact. energy: -0.739 local terms energy: -216.196348 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -64.679 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: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -696.401226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.401226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.401226 (E_RNA) where: Base-Base interactions energy: -487.270 where: short stacking energy: -216.763 Base-Backbone interact. energy: 0.703 local terms energy: -209.834650 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -60.433 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -606.036503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.036503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.036503 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -166.861 Base-Backbone interact. energy: -2.052 local terms energy: -196.412804 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -583.288991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.288991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.288991 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -168.657 Base-Backbone interact. energy: -1.259 local terms energy: -180.618245 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -543.127107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.127107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.127107 (E_RNA) where: Base-Base interactions energy: -353.693 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.414 local terms energy: -189.021026 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -450.783232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.783232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.783232 (E_RNA) where: Base-Base interactions energy: -278.377 where: short stacking energy: -135.369 Base-Backbone interact. energy: 0.540 local terms energy: -172.947033 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -32.979 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: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -422.314161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.314161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.314161 (E_RNA) where: Base-Base interactions energy: -265.588 where: short stacking energy: -124.013 Base-Backbone interact. energy: -0.955 local terms energy: -155.770985 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -285.641518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.641518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.641518 (E_RNA) where: Base-Base interactions energy: -164.039 where: short stacking energy: -72.232 Base-Backbone interact. energy: 1.920 local terms energy: -123.523008 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -185.962150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.962150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.962150 (E_RNA) where: Base-Base interactions energy: -59.914 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.731 local terms energy: -125.317105 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: 11.959 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: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -734.224573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.224573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.224573 (E_RNA) where: Base-Base interactions energy: -507.425 where: short stacking energy: -248.500 Base-Backbone interact. energy: -0.027 local terms energy: -226.772056 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -71.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -715.595760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.595760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.595760 (E_RNA) where: Base-Base interactions energy: -497.134 where: short stacking energy: -211.841 Base-Backbone interact. energy: 0.284 local terms energy: -218.745845 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -58.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -690.549920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.549920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.549920 (E_RNA) where: Base-Base interactions energy: -479.829 where: short stacking energy: -210.242 Base-Backbone interact. energy: -1.851 local terms energy: -208.869989 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -617.077430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.077430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.077430 (E_RNA) where: Base-Base interactions energy: -414.544 where: short stacking energy: -163.520 Base-Backbone interact. energy: -3.261 local terms energy: -199.272493 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -584.994761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.994761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994761 (E_RNA) where: Base-Base interactions energy: -406.837 where: short stacking energy: -175.735 Base-Backbone interact. energy: -0.138 local terms energy: -178.019779 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -548.842383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.842383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.842383 (E_RNA) where: Base-Base interactions energy: -368.809 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.548 local terms energy: -179.485490 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.911 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: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -420.622600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.622600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.622600 (E_RNA) where: Base-Base interactions energy: -264.400 where: short stacking energy: -127.104 Base-Backbone interact. energy: -0.415 local terms energy: -155.806844 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -405.747112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.747112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.747112 (E_RNA) where: Base-Base interactions energy: -246.113 where: short stacking energy: -140.705 Base-Backbone interact. energy: -0.439 local terms energy: -159.194341 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -32.331 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -281.512835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.512835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.512835 (E_RNA) where: Base-Base interactions energy: -142.182 where: short stacking energy: -84.789 Base-Backbone interact. energy: -1.318 local terms energy: -138.013316 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -175.307845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.307845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.307845 (E_RNA) where: Base-Base interactions energy: -69.748 where: short stacking energy: -63.819 Base-Backbone interact. energy: 1.365 local terms energy: -106.924613 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: 9.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -727.607536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.607536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.607536 (E_RNA) where: Base-Base interactions energy: -504.198 where: short stacking energy: -214.853 Base-Backbone interact. energy: -0.213 local terms energy: -223.197415 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -710.877273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.877273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.877273 (E_RNA) where: Base-Base interactions energy: -476.276 where: short stacking energy: -219.801 Base-Backbone interact. energy: -0.659 local terms energy: -233.941940 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -65.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -687.530046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.530046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.530046 (E_RNA) where: Base-Base interactions energy: -484.161 where: short stacking energy: -209.017 Base-Backbone interact. energy: -0.488 local terms energy: -202.880981 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -54.756 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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -609.352420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.352420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.352420 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -164.707 Base-Backbone interact. energy: -1.044 local terms energy: -189.701092 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -44.714 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -553.434301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.434301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.434301 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -157.905 Base-Backbone interact. energy: 0.975 local terms energy: -164.359306 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -40.460 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: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -553.798203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.798203 (E_RNA) where: Base-Base interactions energy: -366.698 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.141 local terms energy: -186.959320 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -48.743 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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -427.653532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.653532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.653532 (E_RNA) where: Base-Base interactions energy: -273.133 where: short stacking energy: -119.328 Base-Backbone interact. energy: -0.207 local terms energy: -154.312882 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -424.644612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.644612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.644612 (E_RNA) where: Base-Base interactions energy: -273.042 where: short stacking energy: -113.578 Base-Backbone interact. energy: 2.879 local terms energy: -154.481213 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -24.362 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: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -248.156099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.156099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.156099 (E_RNA) where: Base-Base interactions energy: -125.954 where: short stacking energy: -65.397 Base-Backbone interact. energy: 0.890 local terms energy: -123.092415 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -12.194 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: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -187.056898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.056898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.056898 (E_RNA) where: Base-Base interactions energy: -81.891 where: short stacking energy: -52.766 Base-Backbone interact. energy: -0.803 local terms energy: -104.361999 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: 2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -723.273493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.273493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.273493 (E_RNA) where: Base-Base interactions energy: -492.597 where: short stacking energy: -222.842 Base-Backbone interact. energy: 0.318 local terms energy: -230.994162 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -64.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -728.441763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.441763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.441763 (E_RNA) where: Base-Base interactions energy: -497.065 where: short stacking energy: -233.862 Base-Backbone interact. energy: -0.206 local terms energy: -231.170117 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -67.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -664.123899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.123899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.123899 (E_RNA) where: Base-Base interactions energy: -458.079 where: short stacking energy: -187.203 Base-Backbone interact. energy: -0.431 local terms energy: -205.614191 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -48.090 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -622.004883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.004883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.004883 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.932 local terms energy: -194.782489 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -543.751360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.751360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.751360 (E_RNA) where: Base-Base interactions energy: -344.135 where: short stacking energy: -140.628 Base-Backbone interact. energy: -0.641 local terms energy: -198.974761 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -554.006651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.006651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.006651 (E_RNA) where: Base-Base interactions energy: -351.789 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.690 local terms energy: -201.527282 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -432.785747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.785747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.785747 (E_RNA) where: Base-Base interactions energy: -270.765 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.774 local terms energy: -161.246360 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -417.546227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.546227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.546227 (E_RNA) where: Base-Base interactions energy: -248.196 where: short stacking energy: -107.263 Base-Backbone interact. energy: 1.146 local terms energy: -170.496231 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -21.174 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -196.420516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.420516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.420516 (E_RNA) where: Base-Base interactions energy: -74.181 where: short stacking energy: -70.841 Base-Backbone interact. energy: -0.410 local terms energy: -121.830305 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -191.261316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.261316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.261316 (E_RNA) where: Base-Base interactions energy: -72.150 where: short stacking energy: -67.739 Base-Backbone interact. energy: -0.377 local terms energy: -118.734427 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -725.481848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.481848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.481848 (E_RNA) where: Base-Base interactions energy: -496.361 where: short stacking energy: -228.393 Base-Backbone interact. energy: -1.542 local terms energy: -227.579310 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -66.732 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -703.990939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.990939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.990939 (E_RNA) where: Base-Base interactions energy: -485.376 where: short stacking energy: -214.886 Base-Backbone interact. energy: 0.920 local terms energy: -219.534525 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -628.571718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.571718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.571718 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -183.280 Base-Backbone interact. energy: -2.059 local terms energy: -195.719175 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -668.587885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.587885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.587885 (E_RNA) where: Base-Base interactions energy: -473.301 where: short stacking energy: -197.430 Base-Backbone interact. energy: -0.223 local terms energy: -195.064162 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -587.056004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.056004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056004 (E_RNA) where: Base-Base interactions energy: -394.733 where: short stacking energy: -189.873 Base-Backbone interact. energy: -0.584 local terms energy: -191.739173 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -546.562320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.562320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.562320 (E_RNA) where: Base-Base interactions energy: -374.597 where: short stacking energy: -169.473 Base-Backbone interact. energy: 1.939 local terms energy: -173.904821 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -432.855041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.855041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.855041 (E_RNA) where: Base-Base interactions energy: -270.314 where: short stacking energy: -123.963 Base-Backbone interact. energy: -0.941 local terms energy: -161.599759 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -419.810928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.810928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.810928 (E_RNA) where: Base-Base interactions energy: -262.529 where: short stacking energy: -117.985 Base-Backbone interact. energy: 0.079 local terms energy: -157.360650 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -26.839 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: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -217.064923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.064923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.064923 (E_RNA) where: Base-Base interactions energy: -88.937 where: short stacking energy: -50.608 Base-Backbone interact. energy: -0.972 local terms energy: -127.155905 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: 3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -177.434065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.434065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.434065 (E_RNA) where: Base-Base interactions energy: -57.803 where: short stacking energy: -51.630 Base-Backbone interact. energy: -0.772 local terms energy: -118.859066 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -723.480969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.480969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.480969 (E_RNA) where: Base-Base interactions energy: -490.323 where: short stacking energy: -219.641 Base-Backbone interact. energy: 1.564 local terms energy: -234.721997 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -63.845 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -714.886304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.886304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.886304 (E_RNA) where: Base-Base interactions energy: -495.308 where: short stacking energy: -211.038 Base-Backbone interact. energy: -0.046 local terms energy: -219.531757 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -58.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -666.200287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.200287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.200287 (E_RNA) where: Base-Base interactions energy: -452.219 where: short stacking energy: -185.903 Base-Backbone interact. energy: -1.044 local terms energy: -212.937838 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -53.816 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: 167 Temperature: 1.050000 Total energy: -672.032249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.032249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.032249 (E_RNA) where: Base-Base interactions energy: -474.113 where: short stacking energy: -192.966 Base-Backbone interact. energy: -0.448 local terms energy: -197.471618 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -52.202 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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -572.892721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.892721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.892721 (E_RNA) where: Base-Base interactions energy: -368.198 where: short stacking energy: -180.828 Base-Backbone interact. energy: -0.322 local terms energy: -204.372546 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -56.551 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: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -548.217944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.217944 (E_RNA) where: Base-Base interactions energy: -379.823 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.812 local terms energy: -167.582487 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -429.735097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.735097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.735097 (E_RNA) where: Base-Base interactions energy: -264.419 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.237 local terms energy: -165.078885 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -419.378088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.378088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.378088 (E_RNA) where: Base-Base interactions energy: -268.229 where: short stacking energy: -109.598 Base-Backbone interact. energy: 2.325 local terms energy: -153.473685 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -217.659107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.659107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.659107 (E_RNA) where: Base-Base interactions energy: -77.328 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.398 local terms energy: -139.933249 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -6.781 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: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -180.125662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.125662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.125662 (E_RNA) where: Base-Base interactions energy: -57.702 where: short stacking energy: -43.583 Base-Backbone interact. energy: 3.949 local terms energy: -126.372600 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: 8.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -731.957136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.957136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.957136 (E_RNA) where: Base-Base interactions energy: -515.046 where: short stacking energy: -211.624 Base-Backbone interact. energy: -0.873 local terms energy: -216.038093 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -58.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -709.169189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.169189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.169189 (E_RNA) where: Base-Base interactions energy: -474.665 where: short stacking energy: -221.611 Base-Backbone interact. energy: -0.090 local terms energy: -234.414111 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -63.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -671.450679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.450679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.450679 (E_RNA) where: Base-Base interactions energy: -464.607 where: short stacking energy: -193.626 Base-Backbone interact. energy: 1.024 local terms energy: -207.868072 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -644.434789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.434789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.434789 (E_RNA) where: Base-Base interactions energy: -450.876 where: short stacking energy: -189.283 Base-Backbone interact. energy: -0.012 local terms energy: -193.547211 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -564.664554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.664554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664554 (E_RNA) where: Base-Base interactions energy: -350.704 where: short stacking energy: -172.673 Base-Backbone interact. energy: -0.151 local terms energy: -213.809375 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -518.287115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.287115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.287115 (E_RNA) where: Base-Base interactions energy: -346.564 where: short stacking energy: -149.279 Base-Backbone interact. energy: 0.368 local terms energy: -172.090868 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -35.409 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -465.622546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.622546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.622546 (E_RNA) where: Base-Base interactions energy: -292.143 where: short stacking energy: -132.697 Base-Backbone interact. energy: -0.643 local terms energy: -172.836144 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -31.067 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: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -426.366078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.366078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.366078 (E_RNA) where: Base-Base interactions energy: -273.262 where: short stacking energy: -129.254 Base-Backbone interact. energy: 0.904 local terms energy: -154.007636 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -192.795544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.795544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.795544 (E_RNA) where: Base-Base interactions energy: -67.206 where: short stacking energy: -48.919 Base-Backbone interact. energy: -0.141 local terms energy: -125.449076 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: 2.071 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -194.482262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.482262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.482262 (E_RNA) where: Base-Base interactions energy: -79.477 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.355 local terms energy: -114.650435 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: 1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -737.878877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.878877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.878877 (E_RNA) where: Base-Base interactions energy: -517.011 where: short stacking energy: -220.052 Base-Backbone interact. energy: -0.693 local terms energy: -220.174325 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -719.218127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.218127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.218127 (E_RNA) where: Base-Base interactions energy: -482.623 where: short stacking energy: -227.780 Base-Backbone interact. energy: -0.722 local terms energy: -235.873774 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -69.320 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: 169 Temperature: 1.000000 Total energy: -678.070337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.070337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.070337 (E_RNA) where: Base-Base interactions energy: -478.444 where: short stacking energy: -203.845 Base-Backbone interact. energy: -0.566 local terms energy: -199.060585 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -54.102 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -637.886364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.886364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.886364 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -174.623 Base-Backbone interact. energy: -1.606 local terms energy: -205.750742 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -567.170433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170433 (E_RNA) where: Base-Base interactions energy: -361.671 where: short stacking energy: -181.425 Base-Backbone interact. energy: -0.274 local terms energy: -205.225689 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -57.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -515.317162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.317162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.317162 (E_RNA) where: Base-Base interactions energy: -341.072 where: short stacking energy: -140.330 Base-Backbone interact. energy: -0.755 local terms energy: -173.489734 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -478.704808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.704808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.704808 (E_RNA) where: Base-Base interactions energy: -311.915 where: short stacking energy: -133.565 Base-Backbone interact. energy: 2.152 local terms energy: -168.941954 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -413.098670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.098670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.098670 (E_RNA) where: Base-Base interactions energy: -261.873 where: short stacking energy: -108.694 Base-Backbone interact. energy: -1.557 local terms energy: -149.668221 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -182.402635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.402635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.402635 (E_RNA) where: Base-Base interactions energy: -52.784 where: short stacking energy: -49.029 Base-Backbone interact. energy: -1.251 local terms energy: -128.367715 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -0.279 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: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -167.465663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.465663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.465663 (E_RNA) where: Base-Base interactions energy: -51.755 where: short stacking energy: -44.308 Base-Backbone interact. energy: 2.278 local terms energy: -117.989189 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: 9.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -738.371643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.371643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.371643 (E_RNA) where: Base-Base interactions energy: -516.188 where: short stacking energy: -216.950 Base-Backbone interact. energy: -0.863 local terms energy: -221.319931 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -55.549 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -692.881470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.881470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.881470 (E_RNA) where: Base-Base interactions energy: -483.953 where: short stacking energy: -230.406 Base-Backbone interact. energy: -0.630 local terms energy: -208.298466 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -677.296896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.296896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.296896 (E_RNA) where: Base-Base interactions energy: -458.538 where: short stacking energy: -201.076 Base-Backbone interact. energy: -0.138 local terms energy: -218.620476 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -63.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -637.983058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.983058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.983058 (E_RNA) where: Base-Base interactions energy: -447.178 where: short stacking energy: -177.334 Base-Backbone interact. energy: -1.456 local terms energy: -189.349997 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -50.685 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: 170 Temperature: 1.100000 Total energy: -550.501105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.501105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.501105 (E_RNA) where: Base-Base interactions energy: -374.456 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.960 local terms energy: -175.085480 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -42.418 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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -536.839032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.839032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.839032 (E_RNA) where: Base-Base interactions energy: -360.858 where: short stacking energy: -167.065 Base-Backbone interact. energy: 0.940 local terms energy: -176.921651 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -445.727642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.727642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.727642 (E_RNA) where: Base-Base interactions energy: -282.066 where: short stacking energy: -117.108 Base-Backbone interact. energy: -1.097 local terms energy: -162.564771 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -394.164726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.164726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.164726 (E_RNA) where: Base-Base interactions energy: -234.037 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.637 local terms energy: -159.490889 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -23.283 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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -202.559753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.559753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.559753 (E_RNA) where: Base-Base interactions energy: -82.892 where: short stacking energy: -72.266 Base-Backbone interact. energy: -0.717 local terms energy: -118.950925 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -182.405127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.405127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.405127 (E_RNA) where: Base-Base interactions energy: -66.363 where: short stacking energy: -61.059 Base-Backbone interact. energy: -0.669 local terms energy: -115.372894 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -723.929836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.929836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.929836 (E_RNA) where: Base-Base interactions energy: -489.926 where: short stacking energy: -218.258 Base-Backbone interact. energy: -0.947 local terms energy: -233.057038 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -692.433021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.433021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.433021 (E_RNA) where: Base-Base interactions energy: -481.516 where: short stacking energy: -207.286 Base-Backbone interact. energy: -0.746 local terms energy: -210.171595 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -62.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -689.175003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.175003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.175003 (E_RNA) where: Base-Base interactions energy: -482.655 where: short stacking energy: -229.296 Base-Backbone interact. energy: -0.381 local terms energy: -206.139062 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -637.788051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.788051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.788051 (E_RNA) where: Base-Base interactions energy: -451.174 where: short stacking energy: -174.409 Base-Backbone interact. energy: -1.129 local terms energy: -185.485585 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -568.003354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.003354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003354 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.503 local terms energy: -167.988321 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -37.883 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: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -555.226507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.226507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.226507 (E_RNA) where: Base-Base interactions energy: -361.301 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.148 local terms energy: -193.777517 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -460.786540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.786540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.786540 (E_RNA) where: Base-Base interactions energy: -293.332 where: short stacking energy: -153.110 Base-Backbone interact. energy: -1.072 local terms energy: -166.382793 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -404.129745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.129745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.129745 (E_RNA) where: Base-Base interactions energy: -241.380 where: short stacking energy: -126.203 Base-Backbone interact. energy: -0.120 local terms energy: -162.630037 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -26.503 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: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -204.362505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.362505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.362505 (E_RNA) where: Base-Base interactions energy: -82.043 where: short stacking energy: -55.353 Base-Backbone interact. energy: -0.275 local terms energy: -122.043622 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: 2.612 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: 171 Temperature: 1.350000 Total energy: -171.962291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.962291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.962291 (E_RNA) where: Base-Base interactions energy: -58.989 where: short stacking energy: -48.888 Base-Backbone interact. energy: -0.425 local terms energy: -112.547476 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: 8.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -733.239899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.239899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.239899 (E_RNA) where: Base-Base interactions energy: -508.445 where: short stacking energy: -213.326 Base-Backbone interact. energy: -1.431 local terms energy: -223.364077 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -57.021 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: 172 Temperature: 0.950000 Total energy: -700.317842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.317842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.317842 (E_RNA) where: Base-Base interactions energy: -483.427 where: short stacking energy: -210.340 Base-Backbone interact. energy: -0.999 local terms energy: -215.891166 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -61.810 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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -686.773645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.773645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.773645 (E_RNA) where: Base-Base interactions energy: -469.006 where: short stacking energy: -212.091 Base-Backbone interact. energy: -0.971 local terms energy: -216.795948 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -61.445 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: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -645.999049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.999049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.999049 (E_RNA) where: Base-Base interactions energy: -452.208 where: short stacking energy: -162.953 Base-Backbone interact. energy: 3.474 local terms energy: -197.265168 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -52.613 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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -578.597956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.597956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597956 (E_RNA) where: Base-Base interactions energy: -386.305 where: short stacking energy: -183.750 Base-Backbone interact. energy: -0.110 local terms energy: -192.183180 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -49.389 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: 172 Temperature: 1.150000 Total energy: -548.671308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.671308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.671308 (E_RNA) where: Base-Base interactions energy: -362.469 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.201 local terms energy: -186.001544 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -438.235592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.235592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.235592 (E_RNA) where: Base-Base interactions energy: -279.009 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.431 local terms energy: -158.794855 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -377.954333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.954333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.954333 (E_RNA) where: Base-Base interactions energy: -228.621 where: short stacking energy: -113.897 Base-Backbone interact. energy: -0.193 local terms energy: -149.140459 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -194.859637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.859637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.859637 (E_RNA) where: Base-Base interactions energy: -78.627 where: short stacking energy: -46.673 Base-Backbone interact. energy: 0.433 local terms energy: -116.665867 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -7.181 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: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -199.352098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.352098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.352098 (E_RNA) where: Base-Base interactions energy: -83.068 where: short stacking energy: -63.458 Base-Backbone interact. energy: 0.507 local terms energy: -116.791342 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -727.905305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.905305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.905305 (E_RNA) where: Base-Base interactions energy: -507.020 where: short stacking energy: -219.803 Base-Backbone interact. energy: -0.372 local terms energy: -220.513771 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -702.474546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.474546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.474546 (E_RNA) where: Base-Base interactions energy: -479.812 where: short stacking energy: -228.620 Base-Backbone interact. energy: -0.593 local terms energy: -222.069285 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -63.616 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -692.075748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.075748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.075748 (E_RNA) where: Base-Base interactions energy: -486.757 where: short stacking energy: -208.604 Base-Backbone interact. energy: -1.514 local terms energy: -203.804535 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -616.722527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.722527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.722527 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -175.190 Base-Backbone interact. energy: 2.061 local terms energy: -198.235808 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -571.618226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.618226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618226 (E_RNA) where: Base-Base interactions energy: -372.433 where: short stacking energy: -180.135 Base-Backbone interact. energy: -0.193 local terms energy: -198.991968 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -572.385444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.385444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385444 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -180.492 Base-Backbone interact. energy: -1.042 local terms energy: -175.851087 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -458.102284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.102284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.102284 (E_RNA) where: Base-Base interactions energy: -294.784 where: short stacking energy: -140.748 Base-Backbone interact. energy: -0.346 local terms energy: -162.972271 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -387.124744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.124744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.124744 (E_RNA) where: Base-Base interactions energy: -233.419 where: short stacking energy: -111.713 Base-Backbone interact. energy: -1.413 local terms energy: -152.293168 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -185.567484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.567484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.567484 (E_RNA) where: Base-Base interactions energy: -66.614 where: short stacking energy: -58.337 Base-Backbone interact. energy: 0.900 local terms energy: -119.854269 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -175.664761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.664761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.664761 (E_RNA) where: Base-Base interactions energy: -66.883 where: short stacking energy: -55.360 Base-Backbone interact. energy: 0.707 local terms energy: -109.489040 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: 6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -728.822707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.822707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.822707 (E_RNA) where: Base-Base interactions energy: -493.748 where: short stacking energy: -233.440 Base-Backbone interact. energy: -0.026 local terms energy: -235.048556 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -67.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -705.356856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.356856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.356856 (E_RNA) where: Base-Base interactions energy: -491.412 where: short stacking energy: -214.009 Base-Backbone interact. energy: 0.622 local terms energy: -214.567059 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -677.573087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.573087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.573087 (E_RNA) where: Base-Base interactions energy: -469.801 where: short stacking energy: -201.227 Base-Backbone interact. energy: -1.599 local terms energy: -206.173449 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -58.868 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: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -609.579565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.579565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.579565 (E_RNA) where: Base-Base interactions energy: -414.774 where: short stacking energy: -173.466 Base-Backbone interact. energy: -1.241 local terms energy: -193.564522 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -577.548064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.548064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.548064 (E_RNA) where: Base-Base interactions energy: -380.237 where: short stacking energy: -179.803 Base-Backbone interact. energy: -1.307 local terms energy: -196.004536 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -56.864 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: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -543.724436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.724436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.724436 (E_RNA) where: Base-Base interactions energy: -356.008 where: short stacking energy: -163.857 Base-Backbone interact. energy: 1.243 local terms energy: -188.959619 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -448.200165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.200165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.200165 (E_RNA) where: Base-Base interactions energy: -283.000 where: short stacking energy: -130.801 Base-Backbone interact. energy: -1.006 local terms energy: -164.194276 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -32.811 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -395.872136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.872136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.872136 (E_RNA) where: Base-Base interactions energy: -244.787 where: short stacking energy: -117.763 Base-Backbone interact. energy: 1.417 local terms energy: -152.502630 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -192.349919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.349919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.349919 (E_RNA) where: Base-Base interactions energy: -74.406 where: short stacking energy: -60.731 Base-Backbone interact. energy: -2.105 local terms energy: -115.838219 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -17.533 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: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -166.848207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.848207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.848207 (E_RNA) where: Base-Base interactions energy: -53.190 where: short stacking energy: -39.493 Base-Backbone interact. energy: 1.180 local terms energy: -114.838992 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: 15.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -725.444570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.444570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.444570 (E_RNA) where: Base-Base interactions energy: -482.038 where: short stacking energy: -229.397 Base-Backbone interact. energy: -0.576 local terms energy: -242.830914 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -69.509 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -703.781392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.781392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.781392 (E_RNA) where: Base-Base interactions energy: -483.596 where: short stacking energy: -209.013 Base-Backbone interact. energy: -0.097 local terms energy: -220.088531 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -52.586 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: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -689.134226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.134226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.134226 (E_RNA) where: Base-Base interactions energy: -481.512 where: short stacking energy: -199.694 Base-Backbone interact. energy: 2.500 local terms energy: -210.121789 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -607.379925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.379925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.379925 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -176.387 Base-Backbone interact. energy: 0.471 local terms energy: -213.085109 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -55.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -608.930292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.930292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.930292 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -164.960 Base-Backbone interact. energy: -1.145 local terms energy: -179.661287 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -543.502368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.502368 (E_RNA) where: Base-Base interactions energy: -358.650 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.411 local terms energy: -184.441294 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -388.216176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.216176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.216176 (E_RNA) where: Base-Base interactions energy: -238.456 where: short stacking energy: -116.208 Base-Backbone interact. energy: 8.371 local terms energy: -158.131563 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -21.508 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: 175 Temperature: 1.250000 Total energy: -422.350881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.350881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.350881 (E_RNA) where: Base-Base interactions energy: -250.622 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.520 local terms energy: -171.209100 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -210.047652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.047652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.047652 (E_RNA) where: Base-Base interactions energy: -82.052 where: short stacking energy: -62.264 Base-Backbone interact. energy: 0.078 local terms energy: -128.073485 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -181.122877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.122877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.122877 (E_RNA) where: Base-Base interactions energy: -62.533 where: short stacking energy: -57.044 Base-Backbone interact. energy: 2.379 local terms energy: -120.968297 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -19.253 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -740.630488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.630488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.630488 (E_RNA) where: Base-Base interactions energy: -499.784 where: short stacking energy: -238.141 Base-Backbone interact. energy: -0.039 local terms energy: -240.808417 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -67.799 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: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -714.887746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.887746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.887746 (E_RNA) where: Base-Base interactions energy: -490.534 where: short stacking energy: -218.171 Base-Backbone interact. energy: -0.397 local terms energy: -223.956317 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -60.908 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: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -675.951608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.951608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.951608 (E_RNA) where: Base-Base interactions energy: -466.443 where: short stacking energy: -203.761 Base-Backbone interact. energy: 3.145 local terms energy: -212.653391 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -51.642 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: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -589.851101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.851101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851101 (E_RNA) where: Base-Base interactions energy: -386.311 where: short stacking energy: -185.568 Base-Backbone interact. energy: -0.472 local terms energy: -203.068086 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -52.832 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: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -606.330761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.330761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.330761 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -169.063 Base-Backbone interact. energy: -1.299 local terms energy: -184.405040 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -50.278 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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -572.643636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.643636 (E_RNA) where: Base-Base interactions energy: -398.170 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.154 local terms energy: -174.320191 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -44.316 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: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -403.287960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.287960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.287960 (E_RNA) where: Base-Base interactions energy: -264.392 where: short stacking energy: -124.265 Base-Backbone interact. energy: 0.676 local terms energy: -139.571753 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -393.459051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.459051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.459051 (E_RNA) where: Base-Base interactions energy: -236.979 where: short stacking energy: -111.984 Base-Backbone interact. energy: 2.119 local terms energy: -158.599273 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -200.420586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.420586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.420586 (E_RNA) where: Base-Base interactions energy: -81.110 where: short stacking energy: -78.532 Base-Backbone interact. energy: -0.864 local terms energy: -118.446928 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -195.855480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.855480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.855480 (E_RNA) where: Base-Base interactions energy: -82.058 where: short stacking energy: -53.456 Base-Backbone interact. energy: -0.426 local terms energy: -113.371438 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -3.557 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: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -735.578233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.578233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.578233 (E_RNA) where: Base-Base interactions energy: -495.645 where: short stacking energy: -238.016 Base-Backbone interact. energy: -0.775 local terms energy: -239.159203 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -69.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -695.023572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.023572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.023572 (E_RNA) where: Base-Base interactions energy: -474.123 where: short stacking energy: -208.435 Base-Backbone interact. energy: -1.207 local terms energy: -219.693030 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -60.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -684.453285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.453285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.453285 (E_RNA) where: Base-Base interactions energy: -480.784 where: short stacking energy: -205.277 Base-Backbone interact. energy: 2.010 local terms energy: -205.679439 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -53.591 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -594.746161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.746161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.746161 (E_RNA) where: Base-Base interactions energy: -388.625 where: short stacking energy: -188.008 Base-Backbone interact. energy: -0.385 local terms energy: -205.736532 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -592.230873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.230873 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -175.930 Base-Backbone interact. energy: -0.742 local terms energy: -185.878379 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -53.205 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: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -586.135489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.135489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.135489 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.677 local terms energy: -189.861110 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -420.825871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.825871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.825871 (E_RNA) where: Base-Base interactions energy: -248.288 where: short stacking energy: -121.485 Base-Backbone interact. energy: 0.765 local terms energy: -173.303150 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -385.268691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.268691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.268691 (E_RNA) where: Base-Base interactions energy: -238.355 where: short stacking energy: -119.864 Base-Backbone interact. energy: 0.841 local terms energy: -147.754746 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -237.944768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.944768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.944768 (E_RNA) where: Base-Base interactions energy: -123.143 where: short stacking energy: -66.990 Base-Backbone interact. energy: -0.100 local terms energy: -114.701826 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: 1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -179.201338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.201338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.201338 (E_RNA) where: Base-Base interactions energy: -61.540 where: short stacking energy: -58.316 Base-Backbone interact. energy: -0.205 local terms energy: -117.456443 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -18.441 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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -723.751657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.751657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.751657 (E_RNA) where: Base-Base interactions energy: -503.673 where: short stacking energy: -243.158 Base-Backbone interact. energy: -0.094 local terms energy: -219.984184 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -66.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -705.012590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.012590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.012590 (E_RNA) where: Base-Base interactions energy: -492.554 where: short stacking energy: -237.569 Base-Backbone interact. energy: 1.020 local terms energy: -213.477660 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -675.023404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.023404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.023404 (E_RNA) where: Base-Base interactions energy: -469.126 where: short stacking energy: -195.157 Base-Backbone interact. energy: -0.632 local terms energy: -205.265314 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -50.301 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: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -580.041049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.041049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041049 (E_RNA) where: Base-Base interactions energy: -382.329 where: short stacking energy: -183.911 Base-Backbone interact. energy: -0.478 local terms energy: -197.233561 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -584.478978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.478978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.478978 (E_RNA) where: Base-Base interactions energy: -392.800 where: short stacking energy: -164.100 Base-Backbone interact. energy: 1.240 local terms energy: -192.918516 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -562.263233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.263233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.263233 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -159.853 Base-Backbone interact. energy: -1.722 local terms energy: -178.008243 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -46.614 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: 178 Temperature: 1.200000 Total energy: -387.759573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.759573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.759573 (E_RNA) where: Base-Base interactions energy: -245.477 where: short stacking energy: -129.845 Base-Backbone interact. energy: -1.348 local terms energy: -140.934516 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -407.355398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.355398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.355398 (E_RNA) where: Base-Base interactions energy: -264.121 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.860 local terms energy: -142.374165 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -29.847 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -272.447927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.447927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.447927 (E_RNA) where: Base-Base interactions energy: -155.690 where: short stacking energy: -86.280 Base-Backbone interact. energy: -1.110 local terms energy: -115.647540 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -187.755811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.755811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.755811 (E_RNA) where: Base-Base interactions energy: -70.210 where: short stacking energy: -54.676 Base-Backbone interact. energy: -0.895 local terms energy: -116.651135 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -733.498863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.498863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.498863 (E_RNA) where: Base-Base interactions energy: -495.280 where: short stacking energy: -227.542 Base-Backbone interact. energy: -0.475 local terms energy: -237.743569 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -65.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -704.700275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.700275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.700275 (E_RNA) where: Base-Base interactions energy: -474.638 where: short stacking energy: -220.992 Base-Backbone interact. energy: -0.041 local terms energy: -230.021822 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -60.922 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: 179 Temperature: 1.000000 Total energy: -651.937637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.937637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.937637 (E_RNA) where: Base-Base interactions energy: -443.338 where: short stacking energy: -195.179 Base-Backbone interact. energy: -1.008 local terms energy: -207.592414 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -51.237 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -608.898580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.898580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.898580 (E_RNA) where: Base-Base interactions energy: -406.889 where: short stacking energy: -189.753 Base-Backbone interact. energy: -0.136 local terms energy: -201.874123 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -572.405699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.405699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.405699 (E_RNA) where: Base-Base interactions energy: -384.415 where: short stacking energy: -154.986 Base-Backbone interact. energy: -1.092 local terms energy: -186.898663 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -39.142 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -578.078090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.078090 (E_RNA) where: Base-Base interactions energy: -407.175 where: short stacking energy: -173.564 Base-Backbone interact. energy: -1.601 local terms energy: -169.302674 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.605 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: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -386.861097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.861097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.861097 (E_RNA) where: Base-Base interactions energy: -238.804 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.900 local terms energy: -147.157080 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -411.437456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.437456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.437456 (E_RNA) where: Base-Base interactions energy: -248.594 where: short stacking energy: -132.672 Base-Backbone interact. energy: 2.871 local terms energy: -165.714294 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -289.655786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.655786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.655786 (E_RNA) where: Base-Base interactions energy: -153.948 where: short stacking energy: -90.432 Base-Backbone interact. energy: 1.150 local terms energy: -136.858179 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -1.021 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: 179 Temperature: 1.350000 Total energy: -198.443183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.443183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.443183 (E_RNA) where: Base-Base interactions energy: -77.379 where: short stacking energy: -69.506 Base-Backbone interact. energy: 0.684 local terms energy: -121.748190 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -5.850 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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -718.721610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.721610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.721610 (E_RNA) where: Base-Base interactions energy: -487.267 where: short stacking energy: -230.396 Base-Backbone interact. energy: -0.461 local terms energy: -230.993138 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -64.555 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: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -731.408736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.408736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.408736 (E_RNA) where: Base-Base interactions energy: -497.768 where: short stacking energy: -231.934 Base-Backbone interact. energy: -0.385 local terms energy: -233.255776 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -65.215 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: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -658.999118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.999118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.999118 (E_RNA) where: Base-Base interactions energy: -453.621 where: short stacking energy: -198.742 Base-Backbone interact. energy: -0.096 local terms energy: -205.281785 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -54.384 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: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -563.393856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.393856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.393856 (E_RNA) where: Base-Base interactions energy: -375.149 where: short stacking energy: -174.530 Base-Backbone interact. energy: -0.245 local terms energy: -187.999571 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -577.060565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.060565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.060565 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -164.997 Base-Backbone interact. energy: 2.490 local terms energy: -185.146392 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -565.677688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.677688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677688 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.130 local terms energy: -174.931790 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -42.794 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -415.809601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.809601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.809601 (E_RNA) where: Base-Base interactions energy: -237.046 where: short stacking energy: -119.398 Base-Backbone interact. energy: 1.453 local terms energy: -180.216902 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -381.057671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.057671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.057671 (E_RNA) where: Base-Base interactions energy: -220.999 where: short stacking energy: -108.630 Base-Backbone interact. energy: -0.837 local terms energy: -159.221583 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -22.267 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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -213.497808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.497808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.497808 (E_RNA) where: Base-Base interactions energy: -78.339 where: short stacking energy: -67.385 Base-Backbone interact. energy: -0.818 local terms energy: -134.340639 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -24.028 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: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -263.029904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.029904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.029904 (E_RNA) where: Base-Base interactions energy: -148.540 where: short stacking energy: -85.171 Base-Backbone interact. energy: -1.083 local terms energy: -113.406715 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -727.044974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.044974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.044974 (E_RNA) where: Base-Base interactions energy: -493.158 where: short stacking energy: -223.646 Base-Backbone interact. energy: -0.166 local terms energy: -233.720278 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -65.716 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: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -730.825283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.825283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.825283 (E_RNA) where: Base-Base interactions energy: -494.257 where: short stacking energy: -238.351 Base-Backbone interact. energy: 0.366 local terms energy: -236.934442 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -678.402293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.402293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.402293 (E_RNA) where: Base-Base interactions energy: -465.644 where: short stacking energy: -192.186 Base-Backbone interact. energy: -0.376 local terms energy: -212.382241 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -56.389 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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -595.895744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.895744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.895744 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -171.828 Base-Backbone interact. energy: 0.423 local terms energy: -182.938760 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -546.947071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.947071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947071 (E_RNA) where: Base-Base interactions energy: -359.465 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.870 local terms energy: -186.611850 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -45.592 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: 181 Temperature: 1.150000 Total energy: -552.862856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.862856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.862856 (E_RNA) where: Base-Base interactions energy: -368.420 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.825 local terms energy: -183.617733 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -42.021 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -391.846629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.846629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.846629 (E_RNA) where: Base-Base interactions energy: -241.307 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.472 local terms energy: -150.067378 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -400.804150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.804150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.804150 (E_RNA) where: Base-Base interactions energy: -247.864 where: short stacking energy: -111.968 Base-Backbone interact. energy: -0.526 local terms energy: -152.414012 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -28.689 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: 181 Temperature: 1.300000 Total energy: -211.726345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.726345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.726345 (E_RNA) where: Base-Base interactions energy: -72.329 where: short stacking energy: -59.334 Base-Backbone interact. energy: 0.038 local terms energy: -139.436319 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -4.282 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: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -249.773299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.773299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.773299 (E_RNA) where: Base-Base interactions energy: -123.071 where: short stacking energy: -65.225 Base-Backbone interact. energy: -1.792 local terms energy: -124.910459 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -3.103 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: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -743.841616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.841616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.841616 (E_RNA) where: Base-Base interactions energy: -509.872 where: short stacking energy: -231.522 Base-Backbone interact. energy: -0.351 local terms energy: -233.619091 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -68.210 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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -713.497579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.497579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.497579 (E_RNA) where: Base-Base interactions energy: -490.176 where: short stacking energy: -231.353 Base-Backbone interact. energy: -0.677 local terms energy: -222.644227 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -63.807 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -684.429741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.429741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.429741 (E_RNA) where: Base-Base interactions energy: -489.184 where: short stacking energy: -208.750 Base-Backbone interact. energy: 2.668 local terms energy: -197.914691 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -58.078 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: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -595.480324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.480324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480324 (E_RNA) where: Base-Base interactions energy: -406.699 where: short stacking energy: -174.333 Base-Backbone interact. energy: -1.367 local terms energy: -187.414601 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -42.815 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: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -610.712051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.712051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.712051 (E_RNA) where: Base-Base interactions energy: -420.114 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.321 local terms energy: -190.277163 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -512.425608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.425608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.425608 (E_RNA) where: Base-Base interactions energy: -331.726 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.503 local terms energy: -180.196511 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -44.624 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -420.933911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.933911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.933911 (E_RNA) where: Base-Base interactions energy: -246.888 where: short stacking energy: -123.098 Base-Backbone interact. energy: -0.498 local terms energy: -173.548284 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -31.523 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -380.875846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.875846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.875846 (E_RNA) where: Base-Base interactions energy: -236.315 where: short stacking energy: -109.719 Base-Backbone interact. energy: -1.172 local terms energy: -143.388896 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -22.326 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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -225.465696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.465696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.465696 (E_RNA) where: Base-Base interactions energy: -97.246 where: short stacking energy: -53.238 Base-Backbone interact. energy: -0.707 local terms energy: -127.512122 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -2.432 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -180.493256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.493256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.493256 (E_RNA) where: Base-Base interactions energy: -59.886 where: short stacking energy: -55.949 Base-Backbone interact. energy: -1.101 local terms energy: -119.505871 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -734.361885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.361885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.361885 (E_RNA) where: Base-Base interactions energy: -503.538 where: short stacking energy: -232.854 Base-Backbone interact. energy: -0.328 local terms energy: -230.495953 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -66.864 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -715.396759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.396759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.396759 (E_RNA) where: Base-Base interactions energy: -489.993 where: short stacking energy: -227.933 Base-Backbone interact. energy: -2.146 local terms energy: -223.257605 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -62.466 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: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -659.501727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.501727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.501727 (E_RNA) where: Base-Base interactions energy: -453.800 where: short stacking energy: -196.437 Base-Backbone interact. energy: 0.476 local terms energy: -206.177880 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -613.945926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.945926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.945926 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.425 local terms energy: -188.857253 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -44.976 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: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -573.095532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095532 (E_RNA) where: Base-Base interactions energy: -402.957 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.274 local terms energy: -169.865234 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -47.429 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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -522.098315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.098315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098315 (E_RNA) where: Base-Base interactions energy: -359.529 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.356 local terms energy: -162.213782 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -420.299152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.299152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.299152 (E_RNA) where: Base-Base interactions energy: -256.854 where: short stacking energy: -146.523 Base-Backbone interact. energy: -0.437 local terms energy: -163.008005 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -397.260479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.260479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.260479 (E_RNA) where: Base-Base interactions energy: -240.638 where: short stacking energy: -126.176 Base-Backbone interact. energy: -0.293 local terms energy: -156.328626 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -193.528906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.528906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.528906 (E_RNA) where: Base-Base interactions energy: -75.314 where: short stacking energy: -56.498 Base-Backbone interact. energy: 0.884 local terms energy: -119.098383 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -184.234938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.234938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.234938 (E_RNA) where: Base-Base interactions energy: -64.093 where: short stacking energy: -60.638 Base-Backbone interact. energy: -0.042 local terms energy: -120.099933 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: 2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -734.558753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.558753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.558753 (E_RNA) where: Base-Base interactions energy: -488.211 where: short stacking energy: -239.376 Base-Backbone interact. energy: -0.368 local terms energy: -245.979925 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -709.608724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.608724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.608724 (E_RNA) where: Base-Base interactions energy: -483.654 where: short stacking energy: -225.648 Base-Backbone interact. energy: 1.376 local terms energy: -227.330830 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -67.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -663.374389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.374389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.374389 (E_RNA) where: Base-Base interactions energy: -463.188 where: short stacking energy: -200.233 Base-Backbone interact. energy: 2.297 local terms energy: -202.484016 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -594.285170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.285170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.285170 (E_RNA) where: Base-Base interactions energy: -416.464 where: short stacking energy: -176.251 Base-Backbone interact. energy: 0.911 local terms energy: -178.731380 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -55.067 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -579.434805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.434805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.434805 (E_RNA) where: Base-Base interactions energy: -386.168 where: short stacking energy: -170.564 Base-Backbone interact. energy: 2.330 local terms energy: -195.597603 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -523.206047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.206047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.206047 (E_RNA) where: Base-Base interactions energy: -345.609 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.411 local terms energy: -177.185970 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -391.732818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.732818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.732818 (E_RNA) where: Base-Base interactions energy: -225.031 where: short stacking energy: -112.393 Base-Backbone interact. energy: -0.343 local terms energy: -166.359197 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -376.733655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.733655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.733655 (E_RNA) where: Base-Base interactions energy: -239.672 where: short stacking energy: -127.489 Base-Backbone interact. energy: -0.256 local terms energy: -136.806061 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -22.139 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: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -272.758354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.758354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.758354 (E_RNA) where: Base-Base interactions energy: -150.307 where: short stacking energy: -92.952 Base-Backbone interact. energy: -1.418 local terms energy: -121.033456 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -204.585406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.585406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.585406 (E_RNA) where: Base-Base interactions energy: -72.080 where: short stacking energy: -39.489 Base-Backbone interact. energy: -0.662 local terms energy: -131.843444 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: 3.580 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: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -740.815701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.815701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.815701 (E_RNA) where: Base-Base interactions energy: -501.540 where: short stacking energy: -235.045 Base-Backbone interact. energy: -0.042 local terms energy: -239.234402 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -73.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -702.426468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.426468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.426468 (E_RNA) where: Base-Base interactions energy: -478.799 where: short stacking energy: -209.945 Base-Backbone interact. energy: -0.829 local terms energy: -222.798080 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -62.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -656.241720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.241720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.241720 (E_RNA) where: Base-Base interactions energy: -461.897 where: short stacking energy: -193.949 Base-Backbone interact. energy: -0.342 local terms energy: -194.002780 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -615.124726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.124726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.124726 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -187.573 Base-Backbone interact. energy: -0.828 local terms energy: -203.874533 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -60.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -623.450557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.450557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.450557 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -191.778 Base-Backbone interact. energy: -0.497 local terms energy: -204.738133 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -57.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -532.107254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.107254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.107254 (E_RNA) where: Base-Base interactions energy: -348.491 where: short stacking energy: -157.229 Base-Backbone interact. energy: -1.031 local terms energy: -182.585289 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -350.848418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.848418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.848418 (E_RNA) where: Base-Base interactions energy: -201.056 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.324 local terms energy: -149.468644 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -376.480230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.480230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.480230 (E_RNA) where: Base-Base interactions energy: -217.093 where: short stacking energy: -106.600 Base-Backbone interact. energy: -1.730 local terms energy: -157.657371 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -274.564731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.564731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.564731 (E_RNA) where: Base-Base interactions energy: -151.711 where: short stacking energy: -83.852 Base-Backbone interact. energy: 1.225 local terms energy: -124.078705 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -190.395708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.395708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.395708 (E_RNA) where: Base-Base interactions energy: -66.072 where: short stacking energy: -51.018 Base-Backbone interact. energy: -0.756 local terms energy: -123.567823 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -734.229242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.229242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.229242 (E_RNA) where: Base-Base interactions energy: -496.869 where: short stacking energy: -233.021 Base-Backbone interact. energy: 0.463 local terms energy: -237.822984 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -702.375743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.375743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.375743 (E_RNA) where: Base-Base interactions energy: -466.676 where: short stacking energy: -216.528 Base-Backbone interact. energy: -0.285 local terms energy: -235.414013 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -65.440 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -683.227110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.227110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.227110 (E_RNA) where: Base-Base interactions energy: -467.596 where: short stacking energy: -197.154 Base-Backbone interact. energy: -1.043 local terms energy: -214.587806 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -598.503400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.503400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.503400 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.860 local terms energy: -179.542361 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -617.011866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.011866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.011866 (E_RNA) where: Base-Base interactions energy: -419.553 where: short stacking energy: -186.295 Base-Backbone interact. energy: 0.299 local terms energy: -197.757907 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -47.649 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: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -551.665679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.665679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.665679 (E_RNA) where: Base-Base interactions energy: -362.957 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.767 local terms energy: -187.942623 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -439.611092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.611092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.611092 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -134.327 Base-Backbone interact. energy: -0.118 local terms energy: -171.099220 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -349.354043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.354043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.354043 (E_RNA) where: Base-Base interactions energy: -203.285 where: short stacking energy: -119.925 Base-Backbone interact. energy: -0.575 local terms energy: -145.493596 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -290.430995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.430995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.430995 (E_RNA) where: Base-Base interactions energy: -158.907 where: short stacking energy: -93.311 Base-Backbone interact. energy: -1.138 local terms energy: -130.385754 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -10.437 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: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -200.359495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.359495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.359495 (E_RNA) where: Base-Base interactions energy: -74.550 where: short stacking energy: -63.221 Base-Backbone interact. energy: 0.292 local terms energy: -126.101697 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -23.332 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -715.532428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.532428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.532428 (E_RNA) where: Base-Base interactions energy: -476.438 where: short stacking energy: -231.344 Base-Backbone interact. energy: -0.008 local terms energy: -239.086599 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -67.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -705.943912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.943912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.943912 (E_RNA) where: Base-Base interactions energy: -488.071 where: short stacking energy: -221.352 Base-Backbone interact. energy: -0.981 local terms energy: -216.891807 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -61.269 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: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -686.912979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.912979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.912979 (E_RNA) where: Base-Base interactions energy: -485.048 where: short stacking energy: -190.707 Base-Backbone interact. energy: -0.887 local terms energy: -200.978559 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -621.036342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.036342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.036342 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -176.516 Base-Backbone interact. energy: -1.220 local terms energy: -201.955689 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -52.857 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: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -596.470370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.470370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.470370 (E_RNA) where: Base-Base interactions energy: -402.821 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.649 local terms energy: -193.000466 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -49.872 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: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -542.716358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.716358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.716358 (E_RNA) where: Base-Base interactions energy: -359.043 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.190 local terms energy: -183.483369 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -428.018143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.018143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.018143 (E_RNA) where: Base-Base interactions energy: -270.694 where: short stacking energy: -125.710 Base-Backbone interact. energy: 1.276 local terms energy: -158.599301 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -26.432 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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -346.885342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.885342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.885342 (E_RNA) where: Base-Base interactions energy: -186.779 where: short stacking energy: -96.688 Base-Backbone interact. energy: 0.051 local terms energy: -160.157884 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -205.765384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.765384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.765384 (E_RNA) where: Base-Base interactions energy: -72.627 where: short stacking energy: -66.071 Base-Backbone interact. energy: 0.125 local terms energy: -133.263113 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -5.317 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: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -187.310375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.310375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.310375 (E_RNA) where: Base-Base interactions energy: -70.440 where: short stacking energy: -52.970 Base-Backbone interact. energy: -0.644 local terms energy: -116.226074 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -725.719769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.719769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.719769 (E_RNA) where: Base-Base interactions energy: -504.348 where: short stacking energy: -232.204 Base-Backbone interact. energy: -0.191 local terms energy: -221.181319 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -66.700 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -693.511342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.511342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.511342 (E_RNA) where: Base-Base interactions energy: -484.912 where: short stacking energy: -220.859 Base-Backbone interact. energy: -0.549 local terms energy: -208.049868 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -56.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -687.125192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.125192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.125192 (E_RNA) where: Base-Base interactions energy: -475.820 where: short stacking energy: -205.305 Base-Backbone interact. energy: -1.050 local terms energy: -210.255808 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -53.095 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -623.916561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.916561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.916561 (E_RNA) where: Base-Base interactions energy: -424.510 where: short stacking energy: -177.162 Base-Backbone interact. energy: 1.132 local terms energy: -200.539231 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -598.956934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.956934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.956934 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -175.401 Base-Backbone interact. energy: 1.375 local terms energy: -182.409642 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -49.164 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: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -532.787668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.787668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.787668 (E_RNA) where: Base-Base interactions energy: -356.201 where: short stacking energy: -153.403 Base-Backbone interact. energy: 0.928 local terms energy: -177.514364 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -390.159390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.159390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.159390 (E_RNA) where: Base-Base interactions energy: -231.742 where: short stacking energy: -120.660 Base-Backbone interact. energy: -0.452 local terms energy: -157.965604 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -390.155714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.155714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.155714 (E_RNA) where: Base-Base interactions energy: -228.613 where: short stacking energy: -122.928 Base-Backbone interact. energy: -1.220 local terms energy: -160.322938 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -216.750436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.750436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.750436 (E_RNA) where: Base-Base interactions energy: -99.451 where: short stacking energy: -62.830 Base-Backbone interact. energy: 1.082 local terms energy: -118.381425 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.788 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: 188 Temperature: 1.350000 Total energy: -184.736636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.736636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.736636 (E_RNA) where: Base-Base interactions energy: -68.199 where: short stacking energy: -58.655 Base-Backbone interact. energy: -0.990 local terms energy: -115.547279 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -744.240673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.240673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.240673 (E_RNA) where: Base-Base interactions energy: -506.466 where: short stacking energy: -232.210 Base-Backbone interact. energy: -0.270 local terms energy: -237.504799 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -68.087 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: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -702.234726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.234726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.234726 (E_RNA) where: Base-Base interactions energy: -486.955 where: short stacking energy: -217.569 Base-Backbone interact. energy: 0.556 local terms energy: -215.835683 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -702.071384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.071384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.071384 (E_RNA) where: Base-Base interactions energy: -490.094 where: short stacking energy: -231.077 Base-Backbone interact. energy: 0.649 local terms energy: -212.626015 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -65.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -626.586301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.586301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.586301 (E_RNA) where: Base-Base interactions energy: -415.776 where: short stacking energy: -175.654 Base-Backbone interact. energy: -2.726 local terms energy: -208.084248 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -50.476 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: 189 Temperature: 1.100000 Total energy: -600.486289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.486289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.486289 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -184.763 Base-Backbone interact. energy: -0.780 local terms energy: -193.959605 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -562.270101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.270101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.270101 (E_RNA) where: Base-Base interactions energy: -371.528 where: short stacking energy: -183.121 Base-Backbone interact. energy: 1.059 local terms energy: -191.801803 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -58.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -393.343040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.343040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.343040 (E_RNA) where: Base-Base interactions energy: -240.085 where: short stacking energy: -127.128 Base-Backbone interact. energy: -0.445 local terms energy: -152.812428 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -358.003032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.003032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.003032 (E_RNA) where: Base-Base interactions energy: -216.316 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.540 local terms energy: -141.146664 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -212.806536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.806536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.806536 (E_RNA) where: Base-Base interactions energy: -80.739 where: short stacking energy: -75.984 Base-Backbone interact. energy: -0.320 local terms energy: -131.746989 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -21.261 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -191.148033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.148033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.148033 (E_RNA) where: Base-Base interactions energy: -75.657 where: short stacking energy: -54.392 Base-Backbone interact. energy: -0.821 local terms energy: -114.670311 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -17.359 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: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -743.073640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.073640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.073640 (E_RNA) where: Base-Base interactions energy: -500.572 where: short stacking energy: -243.089 Base-Backbone interact. energy: -0.132 local terms energy: -242.370236 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -68.916 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -693.739799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.739799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.739799 (E_RNA) where: Base-Base interactions energy: -486.803 where: short stacking energy: -192.815 Base-Backbone interact. energy: 2.575 local terms energy: -209.511442 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -49.646 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: 190 Temperature: 1.000000 Total energy: -710.255577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.255577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.255577 (E_RNA) where: Base-Base interactions energy: -479.131 where: short stacking energy: -223.907 Base-Backbone interact. energy: -1.367 local terms energy: -229.757724 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -64.159 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: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -631.940841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.940841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.940841 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -164.487 Base-Backbone interact. energy: 0.472 local terms energy: -193.630606 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -41.654 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: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -553.208090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.208090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.208090 (E_RNA) where: Base-Base interactions energy: -359.770 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.116 local terms energy: -193.321561 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -575.342108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.342108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.342108 (E_RNA) where: Base-Base interactions energy: -395.876 where: short stacking energy: -160.936 Base-Backbone interact. energy: -1.791 local terms energy: -177.674426 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -417.735671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.735671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.735671 (E_RNA) where: Base-Base interactions energy: -251.940 where: short stacking energy: -120.091 Base-Backbone interact. energy: 0.371 local terms energy: -166.167015 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -375.126081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.126081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.126081 (E_RNA) where: Base-Base interactions energy: -236.807 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.390 local terms energy: -137.928210 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -201.218364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.218364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.218364 (E_RNA) where: Base-Base interactions energy: -86.637 where: short stacking energy: -53.138 Base-Backbone interact. energy: -0.973 local terms energy: -113.607944 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -243.193902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.193902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.193902 (E_RNA) where: Base-Base interactions energy: -126.067 where: short stacking energy: -74.947 Base-Backbone interact. energy: 1.427 local terms energy: -118.553898 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: 2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -737.566020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.566020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.566020 (E_RNA) where: Base-Base interactions energy: -502.178 where: short stacking energy: -239.788 Base-Backbone interact. energy: -0.660 local terms energy: -234.728373 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -69.344 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -704.363908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.363908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.363908 (E_RNA) where: Base-Base interactions energy: -493.550 where: short stacking energy: -227.260 Base-Backbone interact. energy: 1.151 local terms energy: -211.964610 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -682.925327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.925327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.925327 (E_RNA) where: Base-Base interactions energy: -465.722 where: short stacking energy: -195.714 Base-Backbone interact. energy: -0.153 local terms energy: -217.050033 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -618.910836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.910836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.910836 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -162.864 Base-Backbone interact. energy: 2.650 local terms energy: -185.815994 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -43.533 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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -550.600521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600521 (E_RNA) where: Base-Base interactions energy: -361.461 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.219 local terms energy: -188.920260 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -51.407 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: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -570.814464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.814464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.814464 (E_RNA) where: Base-Base interactions energy: -402.166 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.539 local terms energy: -168.109890 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -408.110485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.110485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.110485 (E_RNA) where: Base-Base interactions energy: -244.803 where: short stacking energy: -133.102 Base-Backbone interact. energy: -0.776 local terms energy: -162.531101 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -34.496 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: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -375.687174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.687174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.687174 (E_RNA) where: Base-Base interactions energy: -225.790 where: short stacking energy: -115.007 Base-Backbone interact. energy: -0.453 local terms energy: -149.444368 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -202.047172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.047172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.047172 (E_RNA) where: Base-Base interactions energy: -78.436 where: short stacking energy: -45.377 Base-Backbone interact. energy: 1.558 local terms energy: -125.168531 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: 5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -233.301334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.301334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.301334 (E_RNA) where: Base-Base interactions energy: -132.268 where: short stacking energy: -70.103 Base-Backbone interact. energy: 3.498 local terms energy: -104.531646 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: 9.609 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: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -718.776345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.776345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.776345 (E_RNA) where: Base-Base interactions energy: -489.888 where: short stacking energy: -226.218 Base-Backbone interact. energy: -0.820 local terms energy: -228.068461 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -64.066 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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -725.088947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.088947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.088947 (E_RNA) where: Base-Base interactions energy: -485.807 where: short stacking energy: -233.026 Base-Backbone interact. energy: -0.013 local terms energy: -239.269528 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -68.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -671.388806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.388806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.388806 (E_RNA) where: Base-Base interactions energy: -464.496 where: short stacking energy: -198.097 Base-Backbone interact. energy: -0.327 local terms energy: -206.565618 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -55.533 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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -595.601322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.601322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.601322 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -162.618 Base-Backbone interact. energy: 0.045 local terms energy: -183.015636 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -591.795517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.795517 (E_RNA) where: Base-Base interactions energy: -399.883 where: short stacking energy: -180.855 Base-Backbone interact. energy: -0.226 local terms energy: -191.686244 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -544.031245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.031245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.031245 (E_RNA) where: Base-Base interactions energy: -362.941 where: short stacking energy: -156.604 Base-Backbone interact. energy: 0.194 local terms energy: -181.283816 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -41.859 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -436.350379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.350379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.350379 (E_RNA) where: Base-Base interactions energy: -268.033 where: short stacking energy: -131.307 Base-Backbone interact. energy: -0.545 local terms energy: -167.772272 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -361.263824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.263824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.263824 (E_RNA) where: Base-Base interactions energy: -208.026 where: short stacking energy: -113.390 Base-Backbone interact. energy: -0.529 local terms energy: -152.709677 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -271.773794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.773794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.773794 (E_RNA) where: Base-Base interactions energy: -131.083 where: short stacking energy: -90.278 Base-Backbone interact. energy: -0.548 local terms energy: -140.142770 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -16.361 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: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -185.470776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.470776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.470776 (E_RNA) where: Base-Base interactions energy: -73.556 where: short stacking energy: -54.806 Base-Backbone interact. energy: -0.697 local terms energy: -111.217091 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -728.674001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.674001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.674001 (E_RNA) where: Base-Base interactions energy: -496.198 where: short stacking energy: -223.957 Base-Backbone interact. energy: -0.888 local terms energy: -231.588430 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -61.749 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -743.959757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.959757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.959757 (E_RNA) where: Base-Base interactions energy: -506.168 where: short stacking energy: -241.552 Base-Backbone interact. energy: -0.123 local terms energy: -237.669283 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -71.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -667.220390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.220390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.220390 (E_RNA) where: Base-Base interactions energy: -468.684 where: short stacking energy: -209.681 Base-Backbone interact. energy: -0.731 local terms energy: -197.805070 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -51.995 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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -617.063720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.063720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.063720 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.274 local terms energy: -192.932133 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -577.704141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.704141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.704141 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.922 local terms energy: -178.480747 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -39.494 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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -562.649143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.649143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.649143 (E_RNA) where: Base-Base interactions energy: -360.888 where: short stacking energy: -176.347 Base-Backbone interact. energy: -0.176 local terms energy: -201.585397 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -426.732821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.732821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.732821 (E_RNA) where: Base-Base interactions energy: -263.763 where: short stacking energy: -137.302 Base-Backbone interact. energy: 2.687 local terms energy: -165.656286 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -359.734329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.734329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.734329 (E_RNA) where: Base-Base interactions energy: -205.533 where: short stacking energy: -92.984 Base-Backbone interact. energy: 0.436 local terms energy: -154.637469 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -20.014 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: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -249.294186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.294186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.294186 (E_RNA) where: Base-Base interactions energy: -143.851 where: short stacking energy: -79.835 Base-Backbone interact. energy: -1.032 local terms energy: -104.411228 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -188.062163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.062163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.062163 (E_RNA) where: Base-Base interactions energy: -77.313 where: short stacking energy: -66.579 Base-Backbone interact. energy: -1.638 local terms energy: -109.111402 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: 5.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -729.035025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.035025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.035025 (E_RNA) where: Base-Base interactions energy: -483.296 where: short stacking energy: -220.544 Base-Backbone interact. energy: -0.167 local terms energy: -245.572369 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -72.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -710.800910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.800910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.800910 (E_RNA) where: Base-Base interactions energy: -483.117 where: short stacking energy: -225.812 Base-Backbone interact. energy: 0.299 local terms energy: -227.982716 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -62.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -673.276848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.276848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.276848 (E_RNA) where: Base-Base interactions energy: -463.405 where: short stacking energy: -191.644 Base-Backbone interact. energy: -1.720 local terms energy: -208.152155 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -57.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -619.234754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.234754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.234754 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -180.097 Base-Backbone interact. energy: -0.708 local terms energy: -204.109954 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -552.032515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.032515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.032515 (E_RNA) where: Base-Base interactions energy: -369.015 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.884 local terms energy: -182.132890 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -537.567530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.567530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.567530 (E_RNA) where: Base-Base interactions energy: -339.800 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.129 local terms energy: -197.638272 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -421.922172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.922172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.922172 (E_RNA) where: Base-Base interactions energy: -248.812 where: short stacking energy: -124.148 Base-Backbone interact. energy: -0.362 local terms energy: -172.748546 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -391.898632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.898632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.898632 (E_RNA) where: Base-Base interactions energy: -256.963 where: short stacking energy: -111.641 Base-Backbone interact. energy: -1.207 local terms energy: -133.728308 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -276.712720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.712720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.712720 (E_RNA) where: Base-Base interactions energy: -137.235 where: short stacking energy: -73.859 Base-Backbone interact. energy: -0.401 local terms energy: -139.076314 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -190.612848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.612848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.612848 (E_RNA) where: Base-Base interactions energy: -70.914 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.725 local terms energy: -118.973168 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -14.008 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -730.132400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.132400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.132400 (E_RNA) where: Base-Base interactions energy: -493.535 where: short stacking energy: -241.423 Base-Backbone interact. energy: -0.022 local terms energy: -236.576238 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -70.125 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: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -716.756723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.756723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.756723 (E_RNA) where: Base-Base interactions energy: -495.681 where: short stacking energy: -225.298 Base-Backbone interact. energy: 0.957 local terms energy: -222.032721 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -59.430 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -647.172404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.172404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.172404 (E_RNA) where: Base-Base interactions energy: -449.955 where: short stacking energy: -195.805 Base-Backbone interact. energy: 0.276 local terms energy: -197.492942 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -619.110431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.110431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.110431 (E_RNA) where: Base-Base interactions energy: -407.444 where: short stacking energy: -177.190 Base-Backbone interact. energy: 0.008 local terms energy: -211.674170 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -602.405688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.405688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.405688 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -176.741 Base-Backbone interact. energy: 1.120 local terms energy: -183.463765 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -546.304032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.304032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.304032 (E_RNA) where: Base-Base interactions energy: -355.603 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.780 local terms energy: -189.921294 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -56.211 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: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -403.867325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.867325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.867325 (E_RNA) where: Base-Base interactions energy: -247.935 where: short stacking energy: -122.463 Base-Backbone interact. energy: -0.427 local terms energy: -155.505158 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -381.588566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.588566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.588566 (E_RNA) where: Base-Base interactions energy: -220.693 where: short stacking energy: -116.413 Base-Backbone interact. energy: 1.260 local terms energy: -162.155050 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -247.700424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.700424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.700424 (E_RNA) where: Base-Base interactions energy: -127.975 where: short stacking energy: -77.362 Base-Backbone interact. energy: 1.177 local terms energy: -120.902680 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -183.421405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.421405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.421405 (E_RNA) where: Base-Base interactions energy: -67.134 where: short stacking energy: -56.956 Base-Backbone interact. energy: 1.859 local terms energy: -118.146603 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -16.863 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: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -746.354631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.354631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.354631 (E_RNA) where: Base-Base interactions energy: -513.013 where: short stacking energy: -243.992 Base-Backbone interact. energy: -0.017 local terms energy: -233.324762 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -70.541 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: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -707.983575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.983575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.983575 (E_RNA) where: Base-Base interactions energy: -481.701 where: short stacking energy: -228.948 Base-Backbone interact. energy: -0.236 local terms energy: -226.046271 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -58.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -666.152688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.152688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.152688 (E_RNA) where: Base-Base interactions energy: -461.695 where: short stacking energy: -196.879 Base-Backbone interact. energy: -0.482 local terms energy: -203.975560 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -602.301782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.301782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.301782 (E_RNA) where: Base-Base interactions energy: -393.805 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.362 local terms energy: -208.134621 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -584.870819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.870819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.870819 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -168.041 Base-Backbone interact. energy: -1.870 local terms energy: -177.467816 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -39.675 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -534.885693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.885693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.885693 (E_RNA) where: Base-Base interactions energy: -359.605 where: short stacking energy: -173.668 Base-Backbone interact. energy: -0.065 local terms energy: -175.215784 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -429.802864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.802864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.802864 (E_RNA) where: Base-Base interactions energy: -261.391 where: short stacking energy: -124.598 Base-Backbone interact. energy: -0.209 local terms energy: -168.202604 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -335.806184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.806184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.806184 (E_RNA) where: Base-Base interactions energy: -187.536 where: short stacking energy: -92.540 Base-Backbone interact. energy: -0.854 local terms energy: -147.415395 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -11.833 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: 196 Temperature: 1.300000 Total energy: -252.883866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.883866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.883866 (E_RNA) where: Base-Base interactions energy: -136.015 where: short stacking energy: -72.766 Base-Backbone interact. energy: -1.784 local terms energy: -115.084792 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.438 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: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -170.752546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.752546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.752546 (E_RNA) where: Base-Base interactions energy: -53.411 where: short stacking energy: -42.729 Base-Backbone interact. energy: -0.146 local terms energy: -117.195771 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: 0.918 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: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -733.622176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.622176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.622176 (E_RNA) where: Base-Base interactions energy: -500.844 where: short stacking energy: -241.352 Base-Backbone interact. energy: -0.831 local terms energy: -231.947138 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -67.964 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: 197 Temperature: 0.950000 Total energy: -680.210027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.210027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.210027 (E_RNA) where: Base-Base interactions energy: -481.461 where: short stacking energy: -198.335 Base-Backbone interact. energy: -1.041 local terms energy: -197.708111 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -48.567 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: 197 Temperature: 1.000000 Total energy: -694.309121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.309121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.309121 (E_RNA) where: Base-Base interactions energy: -480.308 where: short stacking energy: -214.309 Base-Backbone interact. energy: 1.021 local terms energy: -215.022623 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -604.983171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.983171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.983171 (E_RNA) where: Base-Base interactions energy: -427.143 where: short stacking energy: -162.502 Base-Backbone interact. energy: 2.617 local terms energy: -180.456355 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -606.243730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.243730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.243730 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.360 local terms energy: -206.781763 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -52.031 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -542.983664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.983664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.983664 (E_RNA) where: Base-Base interactions energy: -361.321 where: short stacking energy: -183.433 Base-Backbone interact. energy: -0.070 local terms energy: -181.593116 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -55.677 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: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -419.391286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.391286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.391286 (E_RNA) where: Base-Base interactions energy: -245.425 where: short stacking energy: -123.467 Base-Backbone interact. energy: -1.615 local terms energy: -172.351390 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -329.186928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.186928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.186928 (E_RNA) where: Base-Base interactions energy: -189.446 where: short stacking energy: -98.268 Base-Backbone interact. energy: -0.904 local terms energy: -138.837528 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -11.404 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: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -297.465224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.465224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.465224 (E_RNA) where: Base-Base interactions energy: -185.021 where: short stacking energy: -87.271 Base-Backbone interact. energy: 1.150 local terms energy: -113.594070 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: 3.839 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: 197 Temperature: 1.350000 Total energy: -179.887872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.887872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.887872 (E_RNA) where: Base-Base interactions energy: -69.810 where: short stacking energy: -41.748 Base-Backbone interact. energy: -0.676 local terms energy: -109.401226 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -14.662 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -723.024483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.024483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.024483 (E_RNA) where: Base-Base interactions energy: -489.381 where: short stacking energy: -241.230 Base-Backbone interact. energy: -0.827 local terms energy: -232.816586 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -67.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -685.943968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.943968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.943968 (E_RNA) where: Base-Base interactions energy: -478.577 where: short stacking energy: -200.343 Base-Backbone interact. energy: 0.686 local terms energy: -208.053609 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -687.262339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.262339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.262339 (E_RNA) where: Base-Base interactions energy: -474.103 where: short stacking energy: -205.564 Base-Backbone interact. energy: -0.990 local terms energy: -212.169993 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -61.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -627.988239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.988239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.988239 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -177.956 Base-Backbone interact. energy: -2.089 local terms energy: -195.163487 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -48.139 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -591.075425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.075425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.075425 (E_RNA) where: Base-Base interactions energy: -410.465 where: short stacking energy: -166.566 Base-Backbone interact. energy: -1.080 local terms energy: -179.530070 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -46.823 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -560.785137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785137 (E_RNA) where: Base-Base interactions energy: -371.155 where: short stacking energy: -174.813 Base-Backbone interact. energy: -0.105 local terms energy: -189.525486 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -421.876854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.876854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.876854 (E_RNA) where: Base-Base interactions energy: -270.616 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.839 local terms energy: -150.422714 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -367.498829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.498829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.498829 (E_RNA) where: Base-Base interactions energy: -218.422 where: short stacking energy: -108.822 Base-Backbone interact. energy: 1.551 local terms energy: -150.628313 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -16.668 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: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -243.204977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.204977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.204977 (E_RNA) where: Base-Base interactions energy: -113.005 where: short stacking energy: -71.291 Base-Backbone interact. energy: -1.822 local terms energy: -128.377435 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -11.608 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: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -176.790011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.790011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.790011 (E_RNA) where: Base-Base interactions energy: -73.882 where: short stacking energy: -75.250 Base-Backbone interact. energy: -0.809 local terms energy: -102.099021 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: 6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -721.005071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.005071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.005071 (E_RNA) where: Base-Base interactions energy: -495.085 where: short stacking energy: -235.651 Base-Backbone interact. energy: -0.643 local terms energy: -225.277398 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -68.192 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -701.886964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.886964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.886964 (E_RNA) where: Base-Base interactions energy: -471.359 where: short stacking energy: -212.646 Base-Backbone interact. energy: 0.962 local terms energy: -231.490409 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -669.771959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.771959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.771959 (E_RNA) where: Base-Base interactions energy: -461.048 where: short stacking energy: -198.248 Base-Backbone interact. energy: -0.852 local terms energy: -207.871430 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -57.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -649.739489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.739489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.739489 (E_RNA) where: Base-Base interactions energy: -448.975 where: short stacking energy: -184.338 Base-Backbone interact. energy: -1.473 local terms energy: -199.291686 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -596.089605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.089605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089605 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -175.979 Base-Backbone interact. energy: -0.206 local terms energy: -191.507718 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -555.074147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.074147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.074147 (E_RNA) where: Base-Base interactions energy: -372.011 where: short stacking energy: -172.876 Base-Backbone interact. energy: 1.741 local terms energy: -184.804744 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -47.039 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -409.869182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.869182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.869182 (E_RNA) where: Base-Base interactions energy: -260.498 where: short stacking energy: -123.011 Base-Backbone interact. energy: -0.681 local terms energy: -148.689850 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -27.419 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -365.740315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.740315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.740315 (E_RNA) where: Base-Base interactions energy: -214.513 where: short stacking energy: -105.520 Base-Backbone interact. energy: -2.405 local terms energy: -148.821585 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -17.538 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: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -251.597625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.597625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.597625 (E_RNA) where: Base-Base interactions energy: -115.708 where: short stacking energy: -62.644 Base-Backbone interact. energy: -0.937 local terms energy: -134.952478 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -194.845923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.845923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.845923 (E_RNA) where: Base-Base interactions energy: -64.306 where: short stacking energy: -48.794 Base-Backbone interact. energy: 2.240 local terms energy: -132.780446 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: 0.274 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -721.396327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.396327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.396327 (E_RNA) where: Base-Base interactions energy: -500.346 where: short stacking energy: -233.023 Base-Backbone interact. energy: -0.877 local terms energy: -220.173481 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -62.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -697.791117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.791117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.791117 (E_RNA) where: Base-Base interactions energy: -475.539 where: short stacking energy: -226.207 Base-Backbone interact. energy: 0.446 local terms energy: -222.698728 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -663.784661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.784661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.784661 (E_RNA) where: Base-Base interactions energy: -462.586 where: short stacking energy: -186.156 Base-Backbone interact. energy: -0.380 local terms energy: -200.818374 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -625.141185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.141185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.141185 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -181.073 Base-Backbone interact. energy: -1.497 local terms energy: -189.302422 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -565.381663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.381663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.381663 (E_RNA) where: Base-Base interactions energy: -377.291 where: short stacking energy: -171.713 Base-Backbone interact. energy: 1.328 local terms energy: -189.418852 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -588.133278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.133278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133278 (E_RNA) where: Base-Base interactions energy: -405.471 where: short stacking energy: -182.650 Base-Backbone interact. energy: -0.120 local terms energy: -182.542416 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -424.316374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.316374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.316374 (E_RNA) where: Base-Base interactions energy: -278.125 where: short stacking energy: -115.917 Base-Backbone interact. energy: -0.491 local terms energy: -145.700064 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -31.486 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -350.394194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.394194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.394194 (E_RNA) where: Base-Base interactions energy: -211.004 where: short stacking energy: -108.026 Base-Backbone interact. energy: -0.589 local terms energy: -138.800876 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -20.289 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: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -253.576666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.576666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.576666 (E_RNA) where: Base-Base interactions energy: -125.942 where: short stacking energy: -76.066 Base-Backbone interact. energy: 2.357 local terms energy: -129.990888 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -172.497607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.497607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.497607 (E_RNA) where: Base-Base interactions energy: -65.801 where: short stacking energy: -56.459 Base-Backbone interact. energy: 3.473 local terms energy: -110.170381 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: 8.649 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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -699.880729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.880729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.880729 (E_RNA) where: Base-Base interactions energy: -482.066 where: short stacking energy: -223.724 Base-Backbone interact. energy: -0.480 local terms energy: -217.334352 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -54.616 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -708.208113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.208113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.208113 (E_RNA) where: Base-Base interactions energy: -485.172 where: short stacking energy: -224.021 Base-Backbone interact. energy: -0.663 local terms energy: -222.373407 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -66.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -670.381162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.381162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.381162 (E_RNA) where: Base-Base interactions energy: -461.675 where: short stacking energy: -197.388 Base-Backbone interact. energy: 1.884 local terms energy: -210.589787 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -634.493644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.493644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.493644 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -192.612 Base-Backbone interact. energy: -1.765 local terms energy: -207.447286 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -579.384230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.384230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.384230 (E_RNA) where: Base-Base interactions energy: -378.319 where: short stacking energy: -179.869 Base-Backbone interact. energy: -0.199 local terms energy: -200.866364 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -50.569 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: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -595.773651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.773651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.773651 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -177.594 Base-Backbone interact. energy: -0.398 local terms energy: -193.131384 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -387.732226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.732226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.732226 (E_RNA) where: Base-Base interactions energy: -227.908 where: short stacking energy: -111.900 Base-Backbone interact. energy: -0.172 local terms energy: -159.652328 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -24.612 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: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -361.535882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.535882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.535882 (E_RNA) where: Base-Base interactions energy: -196.749 where: short stacking energy: -107.430 Base-Backbone interact. energy: 0.283 local terms energy: -165.070692 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -262.722606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.722606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.722606 (E_RNA) where: Base-Base interactions energy: -122.453 where: short stacking energy: -75.272 Base-Backbone interact. energy: -1.321 local terms energy: -138.948612 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -184.574417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.574417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.574417 (E_RNA) where: Base-Base interactions energy: -62.998 where: short stacking energy: -61.327 Base-Backbone interact. energy: -0.266 local terms energy: -121.310840 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: 8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -709.055656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.055656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.055656 (E_RNA) where: Base-Base interactions energy: -482.386 where: short stacking energy: -216.660 Base-Backbone interact. energy: -1.063 local terms energy: -225.606577 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -61.950 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: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -719.510979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.510979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.510979 (E_RNA) where: Base-Base interactions energy: -487.504 where: short stacking energy: -216.748 Base-Backbone interact. energy: -0.167 local terms energy: -231.840194 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -65.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -674.067780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.067780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.067780 (E_RNA) where: Base-Base interactions energy: -465.277 where: short stacking energy: -194.478 Base-Backbone interact. energy: -1.650 local terms energy: -207.140608 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -55.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -646.129964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.129964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.129964 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -177.665 Base-Backbone interact. energy: -0.360 local terms energy: -202.049539 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -570.737855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.737855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.737855 (E_RNA) where: Base-Base interactions energy: -380.234 where: short stacking energy: -180.356 Base-Backbone interact. energy: -0.844 local terms energy: -189.660166 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -552.930349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.930349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.930349 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -158.403 Base-Backbone interact. energy: 0.902 local terms energy: -164.622492 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -405.311521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.311521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.311521 (E_RNA) where: Base-Base interactions energy: -251.586 where: short stacking energy: -112.533 Base-Backbone interact. energy: -1.742 local terms energy: -151.984152 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -343.469318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.469318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.469318 (E_RNA) where: Base-Base interactions energy: -188.768 where: short stacking energy: -86.679 Base-Backbone interact. energy: -1.768 local terms energy: -152.932479 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -18.752 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: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -297.147744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.147744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.147744 (E_RNA) where: Base-Base interactions energy: -161.809 where: short stacking energy: -84.259 Base-Backbone interact. energy: -0.268 local terms energy: -135.070519 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -18.294 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: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -174.020124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.020124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.020124 (E_RNA) where: Base-Base interactions energy: -73.064 where: short stacking energy: -72.932 Base-Backbone interact. energy: 0.921 local terms energy: -101.877051 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -705.103867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.103867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.103867 (E_RNA) where: Base-Base interactions energy: -480.092 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.208 local terms energy: -224.803174 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -55.051 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: 203 Temperature: 0.950000 Total energy: -686.193270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.193270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.193270 (E_RNA) where: Base-Base interactions energy: -473.497 where: short stacking energy: -202.079 Base-Backbone interact. energy: -0.610 local terms energy: -212.085951 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -682.369015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.369015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.369015 (E_RNA) where: Base-Base interactions energy: -468.659 where: short stacking energy: -211.943 Base-Backbone interact. energy: -0.309 local terms energy: -213.400952 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -618.031900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.031900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.031900 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -183.096 Base-Backbone interact. energy: -0.293 local terms energy: -207.819181 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -561.777613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.777613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.777613 (E_RNA) where: Base-Base interactions energy: -367.159 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.602 local terms energy: -194.016620 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -45.465 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: 203 Temperature: 1.150000 Total energy: -554.082995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.082995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.082995 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.451 local terms energy: -174.420873 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -388.414618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.414618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.414618 (E_RNA) where: Base-Base interactions energy: -227.225 where: short stacking energy: -100.867 Base-Backbone interact. energy: -0.667 local terms energy: -160.521984 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -13.236 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -343.543357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.543357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.543357 (E_RNA) where: Base-Base interactions energy: -201.538 where: short stacking energy: -90.113 Base-Backbone interact. energy: -0.497 local terms energy: -141.507777 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -287.535220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.535220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.535220 (E_RNA) where: Base-Base interactions energy: -143.539 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.537 local terms energy: -143.459135 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -10.969 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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -182.720462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.720462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.720462 (E_RNA) where: Base-Base interactions energy: -55.076 where: short stacking energy: -45.376 Base-Backbone interact. energy: 1.042 local terms energy: -128.686069 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -687.371879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.371879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.371879 (E_RNA) where: Base-Base interactions energy: -479.970 where: short stacking energy: -212.149 Base-Backbone interact. energy: 1.250 local terms energy: -208.651611 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -691.328724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.328724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.328724 (E_RNA) where: Base-Base interactions energy: -472.721 where: short stacking energy: -208.281 Base-Backbone interact. energy: -0.673 local terms energy: -217.934714 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -55.162 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: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -651.345692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.345692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.345692 (E_RNA) where: Base-Base interactions energy: -445.779 where: short stacking energy: -181.727 Base-Backbone interact. energy: 0.558 local terms energy: -206.124643 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -676.572257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.572257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.572257 (E_RNA) where: Base-Base interactions energy: -472.542 where: short stacking energy: -211.558 Base-Backbone interact. energy: -1.016 local terms energy: -203.014194 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -53.344 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: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -555.466372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.466372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.466372 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -178.328 Base-Backbone interact. energy: -0.550 local terms energy: -188.569522 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -48.394 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: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -564.593902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.593902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593902 (E_RNA) where: Base-Base interactions energy: -374.797 where: short stacking energy: -176.320 Base-Backbone interact. energy: 0.533 local terms energy: -190.329567 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -399.293411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.293411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.293411 (E_RNA) where: Base-Base interactions energy: -247.992 where: short stacking energy: -117.055 Base-Backbone interact. energy: -1.515 local terms energy: -149.786951 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -361.692453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.692453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.692453 (E_RNA) where: Base-Base interactions energy: -202.796 where: short stacking energy: -104.654 Base-Backbone interact. energy: 1.046 local terms energy: -159.942630 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -190.716193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.716193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.716193 (E_RNA) where: Base-Base interactions energy: -65.973 where: short stacking energy: -62.810 Base-Backbone interact. energy: 1.635 local terms energy: -126.377707 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -9.933 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: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -240.631838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.631838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.631838 (E_RNA) where: Base-Base interactions energy: -104.599 where: short stacking energy: -58.758 Base-Backbone interact. energy: -1.658 local terms energy: -134.374429 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -0.804 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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -689.386559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.386559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.386559 (E_RNA) where: Base-Base interactions energy: -472.421 where: short stacking energy: -199.093 Base-Backbone interact. energy: 0.658 local terms energy: -217.624249 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -662.107379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.107379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.107379 (E_RNA) where: Base-Base interactions energy: -442.795 where: short stacking energy: -206.365 Base-Backbone interact. energy: -1.927 local terms energy: -217.384853 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -58.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -673.980409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.980409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.980409 (E_RNA) where: Base-Base interactions energy: -462.783 where: short stacking energy: -201.378 Base-Backbone interact. energy: -1.843 local terms energy: -209.353973 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -50.936 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: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -684.947319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.947319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.947319 (E_RNA) where: Base-Base interactions energy: -475.430 where: short stacking energy: -220.686 Base-Backbone interact. energy: -0.171 local terms energy: -209.346568 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -61.469 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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -567.781033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.781033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.781033 (E_RNA) where: Base-Base interactions energy: -377.258 where: short stacking energy: -183.322 Base-Backbone interact. energy: 0.737 local terms energy: -191.259967 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -533.837485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.837485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.837485 (E_RNA) where: Base-Base interactions energy: -343.424 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.298 local terms energy: -190.115854 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -40.553 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: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -396.113288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.113288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.113288 (E_RNA) where: Base-Base interactions energy: -239.828 where: short stacking energy: -116.971 Base-Backbone interact. energy: -1.687 local terms energy: -154.598183 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -389.667850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.667850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667850 (E_RNA) where: Base-Base interactions energy: -218.996 where: short stacking energy: -117.391 Base-Backbone interact. energy: 0.285 local terms energy: -170.956342 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -32.609 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: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -198.689359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.689359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.689359 (E_RNA) where: Base-Base interactions energy: -62.962 where: short stacking energy: -54.407 Base-Backbone interact. energy: -0.616 local terms energy: -135.111276 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -240.878483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.878483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.878483 (E_RNA) where: Base-Base interactions energy: -103.717 where: short stacking energy: -70.399 Base-Backbone interact. energy: 0.643 local terms energy: -137.804408 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -700.545684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.545684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.545684 (E_RNA) where: Base-Base interactions energy: -494.232 where: short stacking energy: -202.929 Base-Backbone interact. energy: -0.822 local terms energy: -205.491562 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -52.819 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: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -659.749284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.749284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.749284 (E_RNA) where: Base-Base interactions energy: -449.746 where: short stacking energy: -172.594 Base-Backbone interact. energy: -1.717 local terms energy: -208.286509 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -53.137 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: 206 Temperature: 1.000000 Total energy: -703.823896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.823896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.823896 (E_RNA) where: Base-Base interactions energy: -476.242 where: short stacking energy: -229.225 Base-Backbone interact. energy: -0.212 local terms energy: -227.370050 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -68.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -684.379405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.379405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.379405 (E_RNA) where: Base-Base interactions energy: -465.286 where: short stacking energy: -215.440 Base-Backbone interact. energy: -0.473 local terms energy: -218.620509 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -66.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -555.762325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.762325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.762325 (E_RNA) where: Base-Base interactions energy: -364.586 where: short stacking energy: -179.364 Base-Backbone interact. energy: -0.534 local terms energy: -190.642668 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.927 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -572.859614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.859614 (E_RNA) where: Base-Base interactions energy: -399.135 where: short stacking energy: -170.081 Base-Backbone interact. energy: 0.283 local terms energy: -174.007818 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -426.814366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.814366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.814366 (E_RNA) where: Base-Base interactions energy: -269.572 where: short stacking energy: -148.231 Base-Backbone interact. energy: 2.134 local terms energy: -159.376419 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -369.606838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.606838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.606838 (E_RNA) where: Base-Base interactions energy: -212.689 where: short stacking energy: -110.105 Base-Backbone interact. energy: -0.347 local terms energy: -156.570559 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -266.928318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.928318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.928318 (E_RNA) where: Base-Base interactions energy: -127.131 where: short stacking energy: -70.926 Base-Backbone interact. energy: -0.702 local terms energy: -139.095480 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -167.868278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.868278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.868278 (E_RNA) where: Base-Base interactions energy: -53.960 where: short stacking energy: -52.150 Base-Backbone interact. energy: 1.419 local terms energy: -115.326579 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: 1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -698.740315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.740315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.740315 (E_RNA) where: Base-Base interactions energy: -482.401 where: short stacking energy: -192.386 Base-Backbone interact. energy: -0.708 local terms energy: -215.631408 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -707.364525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.364525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.364525 (E_RNA) where: Base-Base interactions energy: -487.956 where: short stacking energy: -224.941 Base-Backbone interact. energy: 0.288 local terms energy: -219.696257 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -60.810 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: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -652.792329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.792329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.792329 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -211.477 Base-Backbone interact. energy: -2.110 local terms energy: -209.678254 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -676.678559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.678559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.678559 (E_RNA) where: Base-Base interactions energy: -464.533 where: short stacking energy: -203.184 Base-Backbone interact. energy: -0.891 local terms energy: -211.253697 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -59.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -557.774127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.774127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.774127 (E_RNA) where: Base-Base interactions energy: -356.072 where: short stacking energy: -184.539 Base-Backbone interact. energy: -0.466 local terms energy: -201.235601 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -565.854567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.854567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.854567 (E_RNA) where: Base-Base interactions energy: -381.683 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.619 local terms energy: -183.552906 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -47.753 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: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -396.207313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.207313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.207313 (E_RNA) where: Base-Base interactions energy: -240.080 where: short stacking energy: -120.064 Base-Backbone interact. energy: -0.566 local terms energy: -155.561332 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -378.584866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.584866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.584866 (E_RNA) where: Base-Base interactions energy: -220.862 where: short stacking energy: -103.441 Base-Backbone interact. energy: 0.090 local terms energy: -157.812298 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -245.365841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.365841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.365841 (E_RNA) where: Base-Base interactions energy: -115.792 where: short stacking energy: -62.347 Base-Backbone interact. energy: 0.853 local terms energy: -130.426776 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -14.347 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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -197.482394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.482394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.482394 (E_RNA) where: Base-Base interactions energy: -74.518 where: short stacking energy: -51.842 Base-Backbone interact. energy: -0.022 local terms energy: -122.942292 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: 2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -731.449247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.449247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.449247 (E_RNA) where: Base-Base interactions energy: -495.992 where: short stacking energy: -228.661 Base-Backbone interact. energy: -0.236 local terms energy: -235.220721 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -68.402 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: 208 Temperature: 0.950000 Total energy: -681.407521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.407521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.407521 (E_RNA) where: Base-Base interactions energy: -478.299 where: short stacking energy: -199.124 Base-Backbone interact. energy: -0.455 local terms energy: -202.652667 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -716.737906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.737906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.737906 (E_RNA) where: Base-Base interactions energy: -486.437 where: short stacking energy: -220.202 Base-Backbone interact. energy: 0.237 local terms energy: -230.538281 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -67.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -641.865572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.865572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.865572 (E_RNA) where: Base-Base interactions energy: -444.261 where: short stacking energy: -187.073 Base-Backbone interact. energy: 1.079 local terms energy: -198.683710 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -569.452790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.452790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.452790 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.316 local terms energy: -168.047495 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -32.209 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: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -556.662718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.662718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.662718 (E_RNA) where: Base-Base interactions energy: -373.577 where: short stacking energy: -182.506 Base-Backbone interact. energy: -0.092 local terms energy: -182.993763 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -58.507 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: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -418.016922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.016922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.016922 (E_RNA) where: Base-Base interactions energy: -262.448 where: short stacking energy: -116.348 Base-Backbone interact. energy: -0.166 local terms energy: -155.402324 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -397.119140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.119140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.119140 (E_RNA) where: Base-Base interactions energy: -246.900 where: short stacking energy: -126.338 Base-Backbone interact. energy: -1.046 local terms energy: -149.173104 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -265.930458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.930458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.930458 (E_RNA) where: Base-Base interactions energy: -138.489 where: short stacking energy: -93.223 Base-Backbone interact. energy: -1.579 local terms energy: -125.861943 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -193.668452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.668452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.668452 (E_RNA) where: Base-Base interactions energy: -85.753 where: short stacking energy: -77.260 Base-Backbone interact. energy: 5.429 local terms energy: -113.343524 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -16.391 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -725.645112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.645112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.645112 (E_RNA) where: Base-Base interactions energy: -497.665 where: short stacking energy: -226.135 Base-Backbone interact. energy: -0.464 local terms energy: -227.516175 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -63.197 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: 209 Temperature: 0.950000 Total energy: -715.268980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.268980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.268980 (E_RNA) where: Base-Base interactions energy: -485.954 where: short stacking energy: -222.481 Base-Backbone interact. energy: -0.344 local terms energy: -228.970785 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -65.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -676.581814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.581814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.581814 (E_RNA) where: Base-Base interactions energy: -470.030 where: short stacking energy: -194.258 Base-Backbone interact. energy: -1.074 local terms energy: -205.477960 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -57.867 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: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -631.883735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.883735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.883735 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -174.342 Base-Backbone interact. energy: -1.647 local terms energy: -200.703265 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -557.150236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.150236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.150236 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.705 local terms energy: -180.044486 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -38.821 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: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -560.642780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.642780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642780 (E_RNA) where: Base-Base interactions energy: -368.547 where: short stacking energy: -184.760 Base-Backbone interact. energy: -0.344 local terms energy: -191.751856 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -53.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -420.135746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.135746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.135746 (E_RNA) where: Base-Base interactions energy: -249.405 where: short stacking energy: -121.553 Base-Backbone interact. energy: -1.659 local terms energy: -169.071224 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -30.952 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -409.635240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.635240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.635240 (E_RNA) where: Base-Base interactions energy: -246.154 where: short stacking energy: -125.277 Base-Backbone interact. energy: -2.063 local terms energy: -161.418517 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -235.776197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.776197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.776197 (E_RNA) where: Base-Base interactions energy: -115.586 where: short stacking energy: -67.571 Base-Backbone interact. energy: -2.272 local terms energy: -117.918782 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -181.567880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.567880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.567880 (E_RNA) where: Base-Base interactions energy: -78.685 where: short stacking energy: -49.431 Base-Backbone interact. energy: 2.289 local terms energy: -105.171609 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: 5.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -726.914403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.914403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.914403 (E_RNA) where: Base-Base interactions energy: -496.191 where: short stacking energy: -229.885 Base-Backbone interact. energy: -0.342 local terms energy: -230.381905 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -65.749 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: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -725.249381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.249381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.249381 (E_RNA) where: Base-Base interactions energy: -505.423 where: short stacking energy: -222.886 Base-Backbone interact. energy: 0.008 local terms energy: -219.834199 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -60.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -658.750385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.750385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.750385 (E_RNA) where: Base-Base interactions energy: -462.915 where: short stacking energy: -199.470 Base-Backbone interact. energy: -0.121 local terms energy: -195.714280 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -612.142149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.142149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.142149 (E_RNA) where: Base-Base interactions energy: -412.863 where: short stacking energy: -179.950 Base-Backbone interact. energy: -1.600 local terms energy: -197.678923 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -575.320026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.320026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.320026 (E_RNA) where: Base-Base interactions energy: -385.913 where: short stacking energy: -179.947 Base-Backbone interact. energy: -0.229 local terms energy: -189.177517 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -47.888 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: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -557.229672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.229672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.229672 (E_RNA) where: Base-Base interactions energy: -374.825 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.578 local terms energy: -181.826478 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -48.084 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: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -391.618115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.618115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.618115 (E_RNA) where: Base-Base interactions energy: -238.417 where: short stacking energy: -121.832 Base-Backbone interact. energy: 0.117 local terms energy: -153.318359 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -26.942 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: 210 Temperature: 1.250000 Total energy: -400.572202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.572202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.572202 (E_RNA) where: Base-Base interactions energy: -241.167 where: short stacking energy: -125.243 Base-Backbone interact. energy: 0.574 local terms energy: -159.979380 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -264.972914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.972914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.972914 (E_RNA) where: Base-Base interactions energy: -128.717 where: short stacking energy: -75.319 Base-Backbone interact. energy: -1.298 local terms energy: -134.957421 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: 2.114 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: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -194.114167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.114167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.114167 (E_RNA) where: Base-Base interactions energy: -85.062 where: short stacking energy: -55.330 Base-Backbone interact. energy: -1.076 local terms energy: -107.976454 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: 8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -729.753440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.753440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.753440 (E_RNA) where: Base-Base interactions energy: -502.212 where: short stacking energy: -236.993 Base-Backbone interact. energy: -1.284 local terms energy: -226.256959 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -66.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -713.591205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.591205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.591205 (E_RNA) where: Base-Base interactions energy: -489.335 where: short stacking energy: -223.444 Base-Backbone interact. energy: -0.671 local terms energy: -223.584978 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -666.758273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.758273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.758273 (E_RNA) where: Base-Base interactions energy: -468.827 where: short stacking energy: -208.860 Base-Backbone interact. energy: -1.092 local terms energy: -196.839963 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -54.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -626.330699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.330699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.330699 (E_RNA) where: Base-Base interactions energy: -433.347 where: short stacking energy: -186.677 Base-Backbone interact. energy: 2.018 local terms energy: -195.001310 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -604.301875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.301875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.301875 (E_RNA) where: Base-Base interactions energy: -398.979 where: short stacking energy: -193.519 Base-Backbone interact. energy: -0.856 local terms energy: -204.466716 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -55.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -592.778663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.778663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.778663 (E_RNA) where: Base-Base interactions energy: -400.774 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.915 local terms energy: -191.089751 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -386.797958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.797958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.797958 (E_RNA) where: Base-Base interactions energy: -241.641 where: short stacking energy: -121.636 Base-Backbone interact. energy: 0.444 local terms energy: -145.600951 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -392.998722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.998722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.998722 (E_RNA) where: Base-Base interactions energy: -241.569 where: short stacking energy: -122.752 Base-Backbone interact. energy: -0.537 local terms energy: -150.893023 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -244.984487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.984487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.984487 (E_RNA) where: Base-Base interactions energy: -124.215 where: short stacking energy: -83.631 Base-Backbone interact. energy: -0.787 local terms energy: -119.982168 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -174.058546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.058546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.058546 (E_RNA) where: Base-Base interactions energy: -60.104 where: short stacking energy: -37.798 Base-Backbone interact. energy: -1.609 local terms energy: -112.346177 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: 6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -729.462613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.462613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.462613 (E_RNA) where: Base-Base interactions energy: -496.794 where: short stacking energy: -235.447 Base-Backbone interact. energy: -0.204 local terms energy: -232.464250 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -67.100 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -710.601439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.601439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.601439 (E_RNA) where: Base-Base interactions energy: -490.763 where: short stacking energy: -225.273 Base-Backbone interact. energy: -0.494 local terms energy: -219.343920 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -64.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -655.847589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.847589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.847589 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -201.371 Base-Backbone interact. energy: -0.442 local terms energy: -206.304611 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -609.154058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.154058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.154058 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -182.324 Base-Backbone interact. energy: 0.580 local terms energy: -183.287313 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -601.459162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.459162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.459162 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -167.244 Base-Backbone interact. energy: 0.483 local terms energy: -199.227062 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -46.258 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: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -563.889017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.889017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.889017 (E_RNA) where: Base-Base interactions energy: -381.353 where: short stacking energy: -182.859 Base-Backbone interact. energy: -0.396 local terms energy: -182.140165 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -423.283383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.283383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.283383 (E_RNA) where: Base-Base interactions energy: -254.835 where: short stacking energy: -130.615 Base-Backbone interact. energy: -0.064 local terms energy: -168.384473 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -381.115270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.115270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.115270 (E_RNA) where: Base-Base interactions energy: -244.490 where: short stacking energy: -133.809 Base-Backbone interact. energy: -0.822 local terms energy: -135.803046 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -259.618089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.618089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.618089 (E_RNA) where: Base-Base interactions energy: -128.773 where: short stacking energy: -82.013 Base-Backbone interact. energy: 0.801 local terms energy: -131.645924 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -12.018 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -182.944293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.944293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.944293 (E_RNA) where: Base-Base interactions energy: -52.230 where: short stacking energy: -49.736 Base-Backbone interact. energy: 5.035 local terms energy: -135.749970 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: 0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -716.553068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.553068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.553068 (E_RNA) where: Base-Base interactions energy: -495.215 where: short stacking energy: -231.566 Base-Backbone interact. energy: -0.465 local terms energy: -220.873031 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -60.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -721.409444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.409444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.409444 (E_RNA) where: Base-Base interactions energy: -485.280 where: short stacking energy: -224.853 Base-Backbone interact. energy: -1.244 local terms energy: -234.886267 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -660.233131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.233131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.233131 (E_RNA) where: Base-Base interactions energy: -464.134 where: short stacking energy: -189.951 Base-Backbone interact. energy: -0.947 local terms energy: -195.152806 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -52.270 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: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -600.746803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.746803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.746803 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -169.881 Base-Backbone interact. energy: -2.096 local terms energy: -181.741817 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -603.231740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.231740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.231740 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.277 local terms energy: -183.459803 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -568.498137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.498137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.498137 (E_RNA) where: Base-Base interactions energy: -365.836 where: short stacking energy: -187.099 Base-Backbone interact. energy: -0.829 local terms energy: -201.833287 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -57.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -449.283298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.283298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.283298 (E_RNA) where: Base-Base interactions energy: -271.443 where: short stacking energy: -133.962 Base-Backbone interact. energy: -0.537 local terms energy: -177.303920 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -377.553916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.553916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.553916 (E_RNA) where: Base-Base interactions energy: -242.447 where: short stacking energy: -99.087 Base-Backbone interact. energy: -0.456 local terms energy: -134.651042 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -17.900 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: 213 Temperature: 1.300000 Total energy: -255.520848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.520848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.520848 (E_RNA) where: Base-Base interactions energy: -117.595 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.401 local terms energy: -137.525392 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -13.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -163.764004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.764004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.764004 (E_RNA) where: Base-Base interactions energy: -53.316 where: short stacking energy: -42.018 Base-Backbone interact. energy: 0.305 local terms energy: -110.753478 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: 13.953 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -735.850935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.850935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.850935 (E_RNA) where: Base-Base interactions energy: -500.930 where: short stacking energy: -240.107 Base-Backbone interact. energy: 1.476 local terms energy: -236.396611 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -62.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -705.485014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.485014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.485014 (E_RNA) where: Base-Base interactions energy: -477.364 where: short stacking energy: -216.972 Base-Backbone interact. energy: -0.644 local terms energy: -227.476845 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -62.583 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -654.192042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.192042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.192042 (E_RNA) where: Base-Base interactions energy: -461.357 where: short stacking energy: -185.278 Base-Backbone interact. energy: -0.295 local terms energy: -192.539309 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -599.247781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.247781 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -167.068 Base-Backbone interact. energy: -2.068 local terms energy: -192.554382 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -561.828119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.828119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.828119 (E_RNA) where: Base-Base interactions energy: -368.877 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.190 local terms energy: -192.762001 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -568.343763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.343763 (E_RNA) where: Base-Base interactions energy: -387.327 where: short stacking energy: -157.808 Base-Backbone interact. energy: 0.027 local terms energy: -181.043371 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -39.504 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: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -426.834924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.834924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.834924 (E_RNA) where: Base-Base interactions energy: -260.093 where: short stacking energy: -120.158 Base-Backbone interact. energy: 0.986 local terms energy: -167.727228 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -29.105 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: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -385.351051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.351051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.351051 (E_RNA) where: Base-Base interactions energy: -222.943 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.629 local terms energy: -161.778747 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -27.127 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: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -258.688442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.688442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.688442 (E_RNA) where: Base-Base interactions energy: -131.778 where: short stacking energy: -69.633 Base-Backbone interact. energy: -0.346 local terms energy: -126.563828 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: 0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -250.251931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.251931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.251931 (E_RNA) where: Base-Base interactions energy: -126.688 where: short stacking energy: -72.632 Base-Backbone interact. energy: 0.500 local terms energy: -124.063797 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -7.989 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: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -719.691072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.691072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.691072 (E_RNA) where: Base-Base interactions energy: -489.515 where: short stacking energy: -223.942 Base-Backbone interact. energy: -1.049 local terms energy: -229.126452 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -64.931 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: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -706.830697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.830697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.830697 (E_RNA) where: Base-Base interactions energy: -482.277 where: short stacking energy: -218.860 Base-Backbone interact. energy: -0.150 local terms energy: -224.403718 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -63.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -669.830956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.830956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.830956 (E_RNA) where: Base-Base interactions energy: -459.355 where: short stacking energy: -190.671 Base-Backbone interact. energy: -1.845 local terms energy: -208.631136 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -606.561207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.561207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.561207 (E_RNA) where: Base-Base interactions energy: -408.507 where: short stacking energy: -160.696 Base-Backbone interact. energy: 0.504 local terms energy: -198.558301 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -42.520 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: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -556.706514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.706514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.706514 (E_RNA) where: Base-Base interactions energy: -373.976 where: short stacking energy: -179.381 Base-Backbone interact. energy: -0.132 local terms energy: -182.598603 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -51.058 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -571.279782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.279782 (E_RNA) where: Base-Base interactions energy: -382.442 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.296 local terms energy: -188.541372 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -46.573 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: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -451.715633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.715633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.715633 (E_RNA) where: Base-Base interactions energy: -285.959 where: short stacking energy: -122.657 Base-Backbone interact. energy: -1.725 local terms energy: -164.031828 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -379.923253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.923253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.923253 (E_RNA) where: Base-Base interactions energy: -242.818 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.879 local terms energy: -136.226244 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -254.454299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.454299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.454299 (E_RNA) where: Base-Base interactions energy: -127.241 where: short stacking energy: -76.212 Base-Backbone interact. energy: 0.380 local terms energy: -127.593328 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -16.085 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: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -227.598689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.598689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.598689 (E_RNA) where: Base-Base interactions energy: -112.620 where: short stacking energy: -63.390 Base-Backbone interact. energy: -1.084 local terms energy: -113.894027 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -734.693489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.693489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.693489 (E_RNA) where: Base-Base interactions energy: -497.399 where: short stacking energy: -236.309 Base-Backbone interact. energy: -0.054 local terms energy: -237.240363 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -70.272 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -716.544035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.544035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.544035 (E_RNA) where: Base-Base interactions energy: -493.373 where: short stacking energy: -221.680 Base-Backbone interact. energy: -0.931 local terms energy: -222.239773 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -64.058 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -661.889841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.889841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.889841 (E_RNA) where: Base-Base interactions energy: -461.293 where: short stacking energy: -194.231 Base-Backbone interact. energy: 2.227 local terms energy: -202.823782 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -603.484830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.484830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.484830 (E_RNA) where: Base-Base interactions energy: -405.645 where: short stacking energy: -159.850 Base-Backbone interact. energy: -1.786 local terms energy: -196.054167 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -587.531782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.531782 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.160 local terms energy: -197.038920 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -47.886 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -540.643097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.643097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.643097 (E_RNA) where: Base-Base interactions energy: -364.041 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.316 local terms energy: -176.286648 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -46.275 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: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -452.604063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.604063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.604063 (E_RNA) where: Base-Base interactions energy: -277.352 where: short stacking energy: -140.473 Base-Backbone interact. energy: -0.457 local terms energy: -174.795000 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -379.172624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.172624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.172624 (E_RNA) where: Base-Base interactions energy: -235.526 where: short stacking energy: -106.748 Base-Backbone interact. energy: -0.658 local terms energy: -142.989039 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -251.521274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.521274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.521274 (E_RNA) where: Base-Base interactions energy: -131.467 where: short stacking energy: -87.279 Base-Backbone interact. energy: -0.530 local terms energy: -119.524247 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -3.839 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: 216 Temperature: 1.350000 Total energy: -232.687277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.687277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.687277 (E_RNA) where: Base-Base interactions energy: -111.390 where: short stacking energy: -48.355 Base-Backbone interact. energy: -1.325 local terms energy: -119.971583 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -26.198 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: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -731.688657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.688657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.688657 (E_RNA) where: Base-Base interactions energy: -503.468 where: short stacking energy: -244.683 Base-Backbone interact. energy: -0.046 local terms energy: -228.174695 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -70.915 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: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -714.802276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.802276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.802276 (E_RNA) where: Base-Base interactions energy: -489.322 where: short stacking energy: -220.062 Base-Backbone interact. energy: -1.426 local terms energy: -224.054917 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -64.439 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -663.973552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.973552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.973552 (E_RNA) where: Base-Base interactions energy: -454.570 where: short stacking energy: -205.552 Base-Backbone interact. energy: 2.295 local terms energy: -211.698331 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -56.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -581.625231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.625231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.625231 (E_RNA) where: Base-Base interactions energy: -400.183 where: short stacking energy: -174.846 Base-Backbone interact. energy: 2.068 local terms energy: -183.510512 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -37.562 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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -611.520701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.520701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.520701 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -178.961 Base-Backbone interact. energy: -0.528 local terms energy: -192.690667 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -557.250274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.250274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.250274 (E_RNA) where: Base-Base interactions energy: -372.574 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.425 local terms energy: -184.251464 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -439.452031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.452031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.452031 (E_RNA) where: Base-Base interactions energy: -290.830 where: short stacking energy: -140.463 Base-Backbone interact. energy: 2.382 local terms energy: -151.003531 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -29.121 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: 217 Temperature: 1.250000 Total energy: -417.869433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.869433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.869433 (E_RNA) where: Base-Base interactions energy: -259.155 where: short stacking energy: -125.469 Base-Backbone interact. energy: 0.371 local terms energy: -159.085869 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -256.180169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.180169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.180169 (E_RNA) where: Base-Base interactions energy: -125.218 where: short stacking energy: -69.422 Base-Backbone interact. energy: -1.099 local terms energy: -129.862438 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -220.627473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.627473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.627473 (E_RNA) where: Base-Base interactions energy: -102.358 where: short stacking energy: -47.244 Base-Backbone interact. energy: 0.718 local terms energy: -118.987659 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -14.168 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: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -727.421267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.421267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.421267 (E_RNA) where: Base-Base interactions energy: -487.815 where: short stacking energy: -235.261 Base-Backbone interact. energy: -0.199 local terms energy: -239.407654 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -72.192 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: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -700.857239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.857239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.857239 (E_RNA) where: Base-Base interactions energy: -479.442 where: short stacking energy: -220.759 Base-Backbone interact. energy: 0.175 local terms energy: -221.589743 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -60.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -678.597205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.597205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.597205 (E_RNA) where: Base-Base interactions energy: -460.664 where: short stacking energy: -197.923 Base-Backbone interact. energy: 2.797 local terms energy: -220.730234 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -57.115 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: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -604.992573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.992573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.992573 (E_RNA) where: Base-Base interactions energy: -417.063 where: short stacking energy: -190.502 Base-Backbone interact. energy: -0.564 local terms energy: -187.364616 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -563.395729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.395729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.395729 (E_RNA) where: Base-Base interactions energy: -370.726 where: short stacking energy: -175.833 Base-Backbone interact. energy: -0.405 local terms energy: -192.264790 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -592.176610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176610 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -158.665 Base-Backbone interact. energy: -1.282 local terms energy: -191.750656 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -51.559 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: 218 Temperature: 1.200000 Total energy: -439.702744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.702744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.702744 (E_RNA) where: Base-Base interactions energy: -276.446 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.506 local terms energy: -162.751414 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -464.879122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.879122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.879122 (E_RNA) where: Base-Base interactions energy: -297.773 where: short stacking energy: -135.602 Base-Backbone interact. energy: -2.862 local terms energy: -164.243676 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -30.027 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: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -242.593707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.593707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.593707 (E_RNA) where: Base-Base interactions energy: -113.553 where: short stacking energy: -65.843 Base-Backbone interact. energy: -0.274 local terms energy: -128.766623 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -1.203 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: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -179.614348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.614348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.614348 (E_RNA) where: Base-Base interactions energy: -60.776 where: short stacking energy: -52.338 Base-Backbone interact. energy: 0.447 local terms energy: -119.285635 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: 4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -717.980494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.980494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.980494 (E_RNA) where: Base-Base interactions energy: -494.273 where: short stacking energy: -226.892 Base-Backbone interact. energy: -0.412 local terms energy: -223.296250 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -64.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -692.100768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.100768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.100768 (E_RNA) where: Base-Base interactions energy: -476.154 where: short stacking energy: -212.437 Base-Backbone interact. energy: 0.199 local terms energy: -216.146055 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -57.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -688.439571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.439571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.439571 (E_RNA) where: Base-Base interactions energy: -474.233 where: short stacking energy: -217.627 Base-Backbone interact. energy: 0.389 local terms energy: -214.595056 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -60.543 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: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -622.970123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.970123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.970123 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -183.678 Base-Backbone interact. energy: -0.206 local terms energy: -183.034370 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -44.458 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: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -581.969222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.969222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.969222 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -193.542 Base-Backbone interact. energy: 0.430 local terms energy: -193.956815 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -534.691126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.691126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.691126 (E_RNA) where: Base-Base interactions energy: -367.281 where: short stacking energy: -136.675 Base-Backbone interact. energy: 0.949 local terms energy: -168.359889 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -425.703350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.703350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.703350 (E_RNA) where: Base-Base interactions energy: -253.661 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.736 local terms energy: -171.305768 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -30.988 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: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -480.376433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.376433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.376433 (E_RNA) where: Base-Base interactions energy: -311.753 where: short stacking energy: -131.551 Base-Backbone interact. energy: -1.155 local terms energy: -167.468253 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -35.878 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: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -263.854432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.854432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.854432 (E_RNA) where: Base-Base interactions energy: -128.458 where: short stacking energy: -73.203 Base-Backbone interact. energy: -1.077 local terms energy: -134.319158 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -205.969085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.969085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.969085 (E_RNA) where: Base-Base interactions energy: -99.427 where: short stacking energy: -61.303 Base-Backbone interact. energy: -0.492 local terms energy: -106.049730 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: 4.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -728.567915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.567915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.567915 (E_RNA) where: Base-Base interactions energy: -490.751 where: short stacking energy: -223.910 Base-Backbone interact. energy: 0.128 local terms energy: -237.945121 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -67.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -682.962254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.962254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.962254 (E_RNA) where: Base-Base interactions energy: -468.500 where: short stacking energy: -198.136 Base-Backbone interact. energy: -0.664 local terms energy: -213.797939 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -680.035074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.035074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.035074 (E_RNA) where: Base-Base interactions energy: -468.285 where: short stacking energy: -215.119 Base-Backbone interact. energy: -0.013 local terms energy: -211.736983 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -60.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -613.003201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.003201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.003201 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -184.263 Base-Backbone interact. energy: 0.871 local terms energy: -194.562443 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -44.682 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: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -581.596372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.596372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.596372 (E_RNA) where: Base-Base interactions energy: -387.774 where: short stacking energy: -177.842 Base-Backbone interact. energy: -0.394 local terms energy: -193.428823 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -48.156 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: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -559.529385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.529385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529385 (E_RNA) where: Base-Base interactions energy: -366.981 where: short stacking energy: -153.508 Base-Backbone interact. energy: -1.123 local terms energy: -191.425061 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -43.887 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -463.579422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.579422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.579422 (E_RNA) where: Base-Base interactions energy: -297.681 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.928 local terms energy: -164.969866 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -406.016501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.016501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.016501 (E_RNA) where: Base-Base interactions energy: -227.006 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.350 local terms energy: -178.660623 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -31.427 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: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -236.399030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.399030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.399030 (E_RNA) where: Base-Base interactions energy: -117.905 where: short stacking energy: -68.934 Base-Backbone interact. energy: -1.689 local terms energy: -116.805883 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -222.173323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.173323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.173323 (E_RNA) where: Base-Base interactions energy: -96.529 where: short stacking energy: -48.637 Base-Backbone interact. energy: 0.591 local terms energy: -126.234701 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: 5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -728.479553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.479553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.479553 (E_RNA) where: Base-Base interactions energy: -496.959 where: short stacking energy: -240.387 Base-Backbone interact. energy: -0.076 local terms energy: -231.444323 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -66.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -708.793301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.793301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.793301 (E_RNA) where: Base-Base interactions energy: -492.590 where: short stacking energy: -230.549 Base-Backbone interact. energy: -0.098 local terms energy: -216.105262 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -660.934882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.934882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.934882 (E_RNA) where: Base-Base interactions energy: -450.533 where: short stacking energy: -191.205 Base-Backbone interact. energy: -2.144 local terms energy: -208.258060 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -48.585 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: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -603.348168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.348168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.348168 (E_RNA) where: Base-Base interactions energy: -416.043 where: short stacking energy: -177.787 Base-Backbone interact. energy: -0.780 local terms energy: -186.524960 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -546.732211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.732211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.732211 (E_RNA) where: Base-Base interactions energy: -374.500 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.143 local terms energy: -172.089559 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -553.807114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.807114 (E_RNA) where: Base-Base interactions energy: -370.868 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.090 local terms energy: -182.849290 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -481.087589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.087589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.087589 (E_RNA) where: Base-Base interactions energy: -310.048 where: short stacking energy: -151.346 Base-Backbone interact. energy: 2.260 local terms energy: -173.300145 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -401.922960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.922960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.922960 (E_RNA) where: Base-Base interactions energy: -267.029 where: short stacking energy: -109.709 Base-Backbone interact. energy: -0.995 local terms energy: -133.899297 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -23.803 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: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -189.018814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.018814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.018814 (E_RNA) where: Base-Base interactions energy: -66.323 where: short stacking energy: -56.668 Base-Backbone interact. energy: -0.532 local terms energy: -122.163586 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: 6.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -252.187552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.187552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.187552 (E_RNA) where: Base-Base interactions energy: -132.157 where: short stacking energy: -70.693 Base-Backbone interact. energy: -0.268 local terms energy: -119.762498 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: 2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -719.824289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.824289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.824289 (E_RNA) where: Base-Base interactions energy: -476.539 where: short stacking energy: -220.387 Base-Backbone interact. energy: -0.998 local terms energy: -242.287585 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -65.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -703.574097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.574097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.574097 (E_RNA) where: Base-Base interactions energy: -472.632 where: short stacking energy: -228.063 Base-Backbone interact. energy: -1.501 local terms energy: -229.441327 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -62.875 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -633.087664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.087664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.087664 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -182.098 Base-Backbone interact. energy: 0.522 local terms energy: -197.223815 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -50.411 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -655.763388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.763388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.763388 (E_RNA) where: Base-Base interactions energy: -447.699 where: short stacking energy: -185.436 Base-Backbone interact. energy: 1.364 local terms energy: -209.428120 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -54.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -555.302729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.302729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.302729 (E_RNA) where: Base-Base interactions energy: -369.726 where: short stacking energy: -136.654 Base-Backbone interact. energy: -1.483 local terms energy: -184.093669 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -546.902494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.902494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.902494 (E_RNA) where: Base-Base interactions energy: -366.733 where: short stacking energy: -174.489 Base-Backbone interact. energy: -1.006 local terms energy: -179.164036 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -470.788963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.788963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.788963 (E_RNA) where: Base-Base interactions energy: -302.756 where: short stacking energy: -143.623 Base-Backbone interact. energy: -1.750 local terms energy: -166.282999 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -406.879884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.879884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.879884 (E_RNA) where: Base-Base interactions energy: -247.123 where: short stacking energy: -109.120 Base-Backbone interact. energy: -1.517 local terms energy: -158.240299 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -26.216 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: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -242.719371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.719371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.719371 (E_RNA) where: Base-Base interactions energy: -122.428 where: short stacking energy: -64.885 Base-Backbone interact. energy: -0.694 local terms energy: -119.597659 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -6.100 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: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -203.116894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.116894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.116894 (E_RNA) where: Base-Base interactions energy: -60.100 where: short stacking energy: -57.626 Base-Backbone interact. energy: -0.928 local terms energy: -142.089201 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -6.709 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: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -721.541709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.541709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.541709 (E_RNA) where: Base-Base interactions energy: -481.987 where: short stacking energy: -230.506 Base-Backbone interact. energy: -0.502 local terms energy: -239.052497 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -65.629 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -697.745480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.745480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.745480 (E_RNA) where: Base-Base interactions energy: -483.754 where: short stacking energy: -224.843 Base-Backbone interact. energy: -0.067 local terms energy: -213.925035 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -621.260411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.260411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.260411 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -184.724 Base-Backbone interact. energy: 1.062 local terms energy: -204.504505 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -47.024 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: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -655.369196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.369196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.369196 (E_RNA) where: Base-Base interactions energy: -454.060 where: short stacking energy: -196.142 Base-Backbone interact. energy: -0.380 local terms energy: -200.929530 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -560.464329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.464329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.464329 (E_RNA) where: Base-Base interactions energy: -373.324 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.941 local terms energy: -186.198559 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -550.181232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.181232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.181232 (E_RNA) where: Base-Base interactions energy: -367.995 where: short stacking energy: -174.682 Base-Backbone interact. energy: 0.989 local terms energy: -183.174997 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -46.107 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: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -479.824697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.824697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.824697 (E_RNA) where: Base-Base interactions energy: -302.630 where: short stacking energy: -138.227 Base-Backbone interact. energy: -0.916 local terms energy: -176.278845 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -414.136638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.136638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.136638 (E_RNA) where: Base-Base interactions energy: -253.288 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.506 local terms energy: -160.342306 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -243.133118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.133118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.133118 (E_RNA) where: Base-Base interactions energy: -123.662 where: short stacking energy: -62.118 Base-Backbone interact. energy: 3.432 local terms energy: -122.903356 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: 2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -174.972235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.972235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.972235 (E_RNA) where: Base-Base interactions energy: -64.907 where: short stacking energy: -61.327 Base-Backbone interact. energy: 2.715 local terms energy: -112.780332 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -733.878125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.878125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.878125 (E_RNA) where: Base-Base interactions energy: -496.778 where: short stacking energy: -237.693 Base-Backbone interact. energy: -0.168 local terms energy: -236.932040 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -67.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -706.945258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.945258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.945258 (E_RNA) where: Base-Base interactions energy: -487.439 where: short stacking energy: -226.271 Base-Backbone interact. energy: -0.664 local terms energy: -218.841900 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -645.480497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.480497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.480497 (E_RNA) where: Base-Base interactions energy: -441.382 where: short stacking energy: -189.222 Base-Backbone interact. energy: -0.780 local terms energy: -203.318196 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -622.616475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.616475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.616475 (E_RNA) where: Base-Base interactions energy: -432.053 where: short stacking energy: -183.837 Base-Backbone interact. energy: -1.226 local terms energy: -189.337937 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -584.418665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.418665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418665 (E_RNA) where: Base-Base interactions energy: -395.453 where: short stacking energy: -157.814 Base-Backbone interact. energy: -1.281 local terms energy: -187.685030 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -501.350871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.350871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.350871 (E_RNA) where: Base-Base interactions energy: -332.938 where: short stacking energy: -155.249 Base-Backbone interact. energy: -1.381 local terms energy: -167.031723 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -434.753128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.753128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.753128 (E_RNA) where: Base-Base interactions energy: -255.600 where: short stacking energy: -128.017 Base-Backbone interact. energy: -0.788 local terms energy: -178.365817 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -429.966587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.966587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.966587 (E_RNA) where: Base-Base interactions energy: -283.861 where: short stacking energy: -136.633 Base-Backbone interact. energy: 1.344 local terms energy: -147.448958 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -255.730620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.730620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.730620 (E_RNA) where: Base-Base interactions energy: -116.832 where: short stacking energy: -75.882 Base-Backbone interact. energy: -0.728 local terms energy: -138.170155 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -19.904 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -205.980402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.980402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.980402 (E_RNA) where: Base-Base interactions energy: -77.381 where: short stacking energy: -67.775 Base-Backbone interact. energy: 0.744 local terms energy: -129.342698 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -9.650 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: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -720.767920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.767920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.767920 (E_RNA) where: Base-Base interactions energy: -491.203 where: short stacking energy: -227.588 Base-Backbone interact. energy: -0.058 local terms energy: -229.506820 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -66.112 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: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -711.497010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.497010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.497010 (E_RNA) where: Base-Base interactions energy: -475.062 where: short stacking energy: -225.118 Base-Backbone interact. energy: -0.082 local terms energy: -236.352853 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -65.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -664.362991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.362991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.362991 (E_RNA) where: Base-Base interactions energy: -464.450 where: short stacking energy: -192.978 Base-Backbone interact. energy: -0.554 local terms energy: -199.359039 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -603.283693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.283693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.283693 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.380 local terms energy: -193.574354 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -47.340 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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -589.144562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.144562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144562 (E_RNA) where: Base-Base interactions energy: -392.880 where: short stacking energy: -170.471 Base-Backbone interact. energy: -3.444 local terms energy: -192.820281 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -567.542356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.542356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.542356 (E_RNA) where: Base-Base interactions energy: -369.193 where: short stacking energy: -176.552 Base-Backbone interact. energy: -1.173 local terms energy: -197.177133 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -429.715462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.715462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.715462 (E_RNA) where: Base-Base interactions energy: -265.144 where: short stacking energy: -128.176 Base-Backbone interact. energy: -1.034 local terms energy: -163.537326 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -452.046100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.046100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.046100 (E_RNA) where: Base-Base interactions energy: -283.951 where: short stacking energy: -147.452 Base-Backbone interact. energy: -0.199 local terms energy: -167.896730 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -259.728429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.728429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.728429 (E_RNA) where: Base-Base interactions energy: -120.585 where: short stacking energy: -89.805 Base-Backbone interact. energy: -1.648 local terms energy: -137.495241 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -19.185 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: 225 Temperature: 1.350000 Total energy: -196.420045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.420045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.420045 (E_RNA) where: Base-Base interactions energy: -81.445 where: short stacking energy: -45.378 Base-Backbone interact. energy: -0.897 local terms energy: -114.077440 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -735.353926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.353926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.353926 (E_RNA) where: Base-Base interactions energy: -499.323 where: short stacking energy: -242.910 Base-Backbone interact. energy: -0.342 local terms energy: -235.689132 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -68.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -700.465673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.465673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.465673 (E_RNA) where: Base-Base interactions energy: -480.193 where: short stacking energy: -221.177 Base-Backbone interact. energy: -0.378 local terms energy: -219.894921 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -67.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -631.073726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.073726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.073726 (E_RNA) where: Base-Base interactions energy: -440.689 where: short stacking energy: -180.912 Base-Backbone interact. energy: -0.445 local terms energy: -189.940316 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.733 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: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -634.177437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.177437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.177437 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -184.994 Base-Backbone interact. energy: 0.230 local terms energy: -196.768918 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -46.141 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: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -585.313499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.313499 (E_RNA) where: Base-Base interactions energy: -381.194 where: short stacking energy: -181.546 Base-Backbone interact. energy: -0.114 local terms energy: -204.005991 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -558.521324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.521324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.521324 (E_RNA) where: Base-Base interactions energy: -380.370 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.490 local terms energy: -177.661351 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -406.635713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.635713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.635713 (E_RNA) where: Base-Base interactions energy: -245.071 where: short stacking energy: -135.078 Base-Backbone interact. energy: -0.280 local terms energy: -161.284778 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -408.304536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.304536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.304536 (E_RNA) where: Base-Base interactions energy: -251.913 where: short stacking energy: -130.308 Base-Backbone interact. energy: 1.272 local terms energy: -157.663575 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -268.358657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.358657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.358657 (E_RNA) where: Base-Base interactions energy: -127.154 where: short stacking energy: -90.746 Base-Backbone interact. energy: 0.635 local terms energy: -141.839286 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -180.309486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.309486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.309486 (E_RNA) where: Base-Base interactions energy: -71.229 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.469 local terms energy: -108.611523 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: 1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -714.543246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.543246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.543246 (E_RNA) where: Base-Base interactions energy: -498.193 where: short stacking energy: -233.435 Base-Backbone interact. energy: -0.116 local terms energy: -216.234622 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -67.569 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: 227 Temperature: 0.950000 Total energy: -726.016420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.016420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.016420 (E_RNA) where: Base-Base interactions energy: -489.956 where: short stacking energy: -223.767 Base-Backbone interact. energy: -0.467 local terms energy: -235.593455 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -66.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -618.281575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.281575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.281575 (E_RNA) where: Base-Base interactions energy: -425.147 where: short stacking energy: -182.795 Base-Backbone interact. energy: 0.272 local terms energy: -193.406345 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -630.118741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.118741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.118741 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -187.887 Base-Backbone interact. energy: -1.729 local terms energy: -208.430825 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -576.732528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.732528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.732528 (E_RNA) where: Base-Base interactions energy: -384.106 where: short stacking energy: -182.349 Base-Backbone interact. energy: 0.954 local terms energy: -193.580047 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -55.892 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: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -550.126651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.126651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.126651 (E_RNA) where: Base-Base interactions energy: -373.049 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.486 local terms energy: -176.591882 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -437.667346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.667346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.667346 (E_RNA) where: Base-Base interactions energy: -273.441 where: short stacking energy: -134.787 Base-Backbone interact. energy: -0.530 local terms energy: -163.696425 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -271.115472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.115472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.115472 (E_RNA) where: Base-Base interactions energy: -136.402 where: short stacking energy: -84.770 Base-Backbone interact. energy: -0.919 local terms energy: -133.795144 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -372.531432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.531432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.531432 (E_RNA) where: Base-Base interactions energy: -228.080 where: short stacking energy: -104.372 Base-Backbone interact. energy: -1.027 local terms energy: -143.424603 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -184.176023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.176023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.176023 (E_RNA) where: Base-Base interactions energy: -62.383 where: short stacking energy: -50.378 Base-Backbone interact. energy: 0.047 local terms energy: -121.840266 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: 3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -712.315954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.315954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.315954 (E_RNA) where: Base-Base interactions energy: -482.856 where: short stacking energy: -223.070 Base-Backbone interact. energy: -0.471 local terms energy: -228.988209 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -61.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -730.689324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.689324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.689324 (E_RNA) where: Base-Base interactions energy: -499.444 where: short stacking energy: -237.517 Base-Backbone interact. energy: -0.693 local terms energy: -230.552507 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -70.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -654.088343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.088343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.088343 (E_RNA) where: Base-Base interactions energy: -442.411 where: short stacking energy: -203.481 Base-Backbone interact. energy: -2.074 local terms energy: -209.603512 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -602.180542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.180542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180542 (E_RNA) where: Base-Base interactions energy: -410.737 where: short stacking energy: -170.296 Base-Backbone interact. energy: 0.751 local terms energy: -192.194266 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -589.497575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.497575 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -204.946 Base-Backbone interact. energy: -0.490 local terms energy: -189.633825 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -54.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -547.427234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.427234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.427234 (E_RNA) where: Base-Base interactions energy: -386.094 where: short stacking energy: -140.930 Base-Backbone interact. energy: 0.450 local terms energy: -161.782845 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -455.596249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.596249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.596249 (E_RNA) where: Base-Base interactions energy: -290.067 where: short stacking energy: -140.197 Base-Backbone interact. energy: 0.861 local terms energy: -166.389880 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -274.438970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.438970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.438970 (E_RNA) where: Base-Base interactions energy: -144.518 where: short stacking energy: -90.672 Base-Backbone interact. energy: -0.770 local terms energy: -129.150937 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -7.944 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: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -372.946626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.946626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.946626 (E_RNA) where: Base-Base interactions energy: -223.111 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.005 local terms energy: -149.829857 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -24.023 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: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -199.062495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.062495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.062495 (E_RNA) where: Base-Base interactions energy: -85.449 where: short stacking energy: -62.071 Base-Backbone interact. energy: -1.682 local terms energy: -111.931428 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -18.311 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: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -721.498641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.498641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.498641 (E_RNA) where: Base-Base interactions energy: -485.557 where: short stacking energy: -232.489 Base-Backbone interact. energy: 0.409 local terms energy: -236.351278 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -70.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -711.345732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.345732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.345732 (E_RNA) where: Base-Base interactions energy: -495.630 where: short stacking energy: -222.277 Base-Backbone interact. energy: 0.790 local terms energy: -216.505112 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -60.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -672.903504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.903504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.903504 (E_RNA) where: Base-Base interactions energy: -474.228 where: short stacking energy: -202.925 Base-Backbone interact. energy: 0.292 local terms energy: -198.967743 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -54.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -605.168725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.168725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.168725 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -191.461 Base-Backbone interact. energy: -1.413 local terms energy: -191.265215 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -54.868 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: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -563.944192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.944192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944192 (E_RNA) where: Base-Base interactions energy: -367.824 where: short stacking energy: -188.523 Base-Backbone interact. energy: -0.855 local terms energy: -195.265423 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -533.184241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.184241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.184241 (E_RNA) where: Base-Base interactions energy: -381.576 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.392 local terms energy: -151.216318 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -37.583 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -452.415600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.415600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.415600 (E_RNA) where: Base-Base interactions energy: -284.482 where: short stacking energy: -125.060 Base-Backbone interact. energy: -0.285 local terms energy: -167.648040 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -21.202 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -374.756048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.756048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.756048 (E_RNA) where: Base-Base interactions energy: -218.610 where: short stacking energy: -113.584 Base-Backbone interact. energy: -0.070 local terms energy: -156.075741 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -23.215 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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -261.430653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.430653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.430653 (E_RNA) where: Base-Base interactions energy: -128.107 where: short stacking energy: -74.601 Base-Backbone interact. energy: -0.305 local terms energy: -133.017948 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -184.056400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.056400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.056400 (E_RNA) where: Base-Base interactions energy: -66.987 where: short stacking energy: -44.102 Base-Backbone interact. energy: 1.276 local terms energy: -118.345312 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -25.574 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -752.293838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.293838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.293838 (E_RNA) where: Base-Base interactions energy: -499.697 where: short stacking energy: -233.083 Base-Backbone interact. energy: -0.078 local terms energy: -252.518061 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -73.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -703.140295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.140295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.140295 (E_RNA) where: Base-Base interactions energy: -489.768 where: short stacking energy: -222.513 Base-Backbone interact. energy: -0.436 local terms energy: -212.936468 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -617.247008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.247008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.247008 (E_RNA) where: Base-Base interactions energy: -408.285 where: short stacking energy: -178.981 Base-Backbone interact. energy: -1.363 local terms energy: -207.599264 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -656.624539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.624539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.624539 (E_RNA) where: Base-Base interactions energy: -457.167 where: short stacking energy: -193.782 Base-Backbone interact. energy: 0.073 local terms energy: -199.529698 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -50.334 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: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -551.668221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.668221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.668221 (E_RNA) where: Base-Base interactions energy: -357.249 where: short stacking energy: -173.496 Base-Backbone interact. energy: -1.660 local terms energy: -192.759551 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -47.874 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: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -566.836686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.836686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.836686 (E_RNA) where: Base-Base interactions energy: -376.568 where: short stacking energy: -159.684 Base-Backbone interact. energy: 1.544 local terms energy: -191.813036 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -471.016636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.016636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.016636 (E_RNA) where: Base-Base interactions energy: -301.213 where: short stacking energy: -144.179 Base-Backbone interact. energy: -1.245 local terms energy: -168.558429 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -39.370 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: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -398.558782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.558782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.558782 (E_RNA) where: Base-Base interactions energy: -246.293 where: short stacking energy: -118.949 Base-Backbone interact. energy: 0.119 local terms energy: -152.385228 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -26.845 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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -260.710162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.710162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.710162 (E_RNA) where: Base-Base interactions energy: -154.258 where: short stacking energy: -80.062 Base-Backbone interact. energy: -3.143 local terms energy: -103.309593 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -1.574 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: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -180.409894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.409894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.409894 (E_RNA) where: Base-Base interactions energy: -61.121 where: short stacking energy: -53.916 Base-Backbone interact. energy: -0.208 local terms energy: -119.080615 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: 0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -745.118072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.118072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.118072 (E_RNA) where: Base-Base interactions energy: -499.504 where: short stacking energy: -241.088 Base-Backbone interact. energy: -0.814 local terms energy: -244.800356 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -70.388 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: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -708.684855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.684855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.684855 (E_RNA) where: Base-Base interactions energy: -487.557 where: short stacking energy: -223.514 Base-Backbone interact. energy: -0.228 local terms energy: -220.900453 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -61.011 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: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -633.769820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.769820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.769820 (E_RNA) where: Base-Base interactions energy: -435.348 where: short stacking energy: -190.811 Base-Backbone interact. energy: 1.182 local terms energy: -199.603260 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -49.541 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: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -663.765277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.765277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.765277 (E_RNA) where: Base-Base interactions energy: -460.583 where: short stacking energy: -207.634 Base-Backbone interact. energy: 0.440 local terms energy: -203.621867 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -55.562 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: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -564.643887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.643887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.643887 (E_RNA) where: Base-Base interactions energy: -377.337 where: short stacking energy: -176.117 Base-Backbone interact. energy: 0.235 local terms energy: -187.542026 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -46.953 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: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -560.019821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019821 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -155.403 Base-Backbone interact. energy: 3.341 local terms energy: -169.751063 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -455.617237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.617237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.617237 (E_RNA) where: Base-Base interactions energy: -284.609 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.717 local terms energy: -170.291076 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -399.871421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.871421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.871421 (E_RNA) where: Base-Base interactions energy: -256.084 where: short stacking energy: -131.009 Base-Backbone interact. energy: 1.801 local terms energy: -145.588277 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -254.013839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.013839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.013839 (E_RNA) where: Base-Base interactions energy: -116.622 where: short stacking energy: -64.961 Base-Backbone interact. energy: -1.350 local terms energy: -136.042065 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.317 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: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -176.788445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.788445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.788445 (E_RNA) where: Base-Base interactions energy: -66.610 where: short stacking energy: -65.668 Base-Backbone interact. energy: -0.567 local terms energy: -109.612195 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -14.393 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -726.990903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.990903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.990903 (E_RNA) where: Base-Base interactions energy: -494.506 where: short stacking energy: -233.619 Base-Backbone interact. energy: 0.081 local terms energy: -232.565910 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -66.282 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -724.587652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.587652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.587652 (E_RNA) where: Base-Base interactions energy: -485.397 where: short stacking energy: -233.636 Base-Backbone interact. energy: -0.681 local terms energy: -238.509381 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -66.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -676.000531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.000531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.000531 (E_RNA) where: Base-Base interactions energy: -468.850 where: short stacking energy: -195.607 Base-Backbone interact. energy: 4.981 local terms energy: -212.131197 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -53.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -614.533247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.533247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.533247 (E_RNA) where: Base-Base interactions energy: -423.081 where: short stacking energy: -179.747 Base-Backbone interact. energy: -1.047 local terms energy: -190.405502 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -579.432581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432581 (E_RNA) where: Base-Base interactions energy: -388.143 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.127 local terms energy: -191.162800 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -41.268 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: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -556.302045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.302045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.302045 (E_RNA) where: Base-Base interactions energy: -352.315 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.182 local terms energy: -203.804840 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -56.104 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: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -478.248451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.248451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.248451 (E_RNA) where: Base-Base interactions energy: -308.797 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.983 local terms energy: -168.467556 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -405.188786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.188786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.188786 (E_RNA) where: Base-Base interactions energy: -249.512 where: short stacking energy: -117.651 Base-Backbone interact. energy: -1.011 local terms energy: -154.665821 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -21.447 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: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -265.024487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.024487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.024487 (E_RNA) where: Base-Base interactions energy: -135.095 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.266 local terms energy: -129.663216 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -15.667 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: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -176.450350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.450350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.450350 (E_RNA) where: Base-Base interactions energy: -51.218 where: short stacking energy: -44.650 Base-Backbone interact. energy: -1.045 local terms energy: -124.187262 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -721.498977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.498977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.498977 (E_RNA) where: Base-Base interactions energy: -487.785 where: short stacking energy: -225.149 Base-Backbone interact. energy: -0.237 local terms energy: -233.477632 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -66.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -710.446156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.446156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.446156 (E_RNA) where: Base-Base interactions energy: -478.441 where: short stacking energy: -232.682 Base-Backbone interact. energy: -0.480 local terms energy: -231.524955 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -67.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -672.795372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.795372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.795372 (E_RNA) where: Base-Base interactions energy: -469.590 where: short stacking energy: -201.052 Base-Backbone interact. energy: -0.115 local terms energy: -203.090227 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -57.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -603.422663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.422663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.422663 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -168.264 Base-Backbone interact. energy: 0.225 local terms energy: -194.526915 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -46.572 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -589.337294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.337294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.337294 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -179.098 Base-Backbone interact. energy: -0.292 local terms energy: -188.189127 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -567.163586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.163586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.163586 (E_RNA) where: Base-Base interactions energy: -378.069 where: short stacking energy: -187.222 Base-Backbone interact. energy: -1.269 local terms energy: -187.824969 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -481.512872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.512872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.512872 (E_RNA) where: Base-Base interactions energy: -320.227 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.473 local terms energy: -160.813269 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -396.419622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.419622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.419622 (E_RNA) where: Base-Base interactions energy: -263.809 where: short stacking energy: -120.612 Base-Backbone interact. energy: -0.423 local terms energy: -132.188052 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -266.447081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.447081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.447081 (E_RNA) where: Base-Base interactions energy: -142.001 where: short stacking energy: -80.525 Base-Backbone interact. energy: 3.465 local terms energy: -127.911584 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -16.863 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: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -186.012729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.012729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.012729 (E_RNA) where: Base-Base interactions energy: -73.841 where: short stacking energy: -69.054 Base-Backbone interact. energy: 1.416 local terms energy: -113.587594 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -7.035 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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -729.869557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.869557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.869557 (E_RNA) where: Base-Base interactions energy: -493.787 where: short stacking energy: -243.423 Base-Backbone interact. energy: -0.009 local terms energy: -236.073135 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -70.095 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -704.217272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.217272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.217272 (E_RNA) where: Base-Base interactions energy: -472.846 where: short stacking energy: -216.137 Base-Backbone interact. energy: -0.262 local terms energy: -231.109424 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -61.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -674.417594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.417594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.417594 (E_RNA) where: Base-Base interactions energy: -461.619 where: short stacking energy: -199.120 Base-Backbone interact. energy: 1.201 local terms energy: -213.999026 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -58.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -601.847045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.847045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.847045 (E_RNA) where: Base-Base interactions energy: -412.126 where: short stacking energy: -175.964 Base-Backbone interact. energy: 0.427 local terms energy: -190.147467 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -590.127601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.127601 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.138 local terms energy: -180.968406 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -530.984016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.984016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.984016 (E_RNA) where: Base-Base interactions energy: -344.988 where: short stacking energy: -156.291 Base-Backbone interact. energy: -1.396 local terms energy: -184.600154 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -473.936890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.936890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.936890 (E_RNA) where: Base-Base interactions energy: -296.473 where: short stacking energy: -135.111 Base-Backbone interact. energy: -0.985 local terms energy: -176.479193 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -426.076240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.076240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.076240 (E_RNA) where: Base-Base interactions energy: -261.720 where: short stacking energy: -134.596 Base-Backbone interact. energy: -0.221 local terms energy: -164.135239 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -259.236115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.236115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.236115 (E_RNA) where: Base-Base interactions energy: -126.347 where: short stacking energy: -78.914 Base-Backbone interact. energy: -0.663 local terms energy: -132.226624 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -19.463 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: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -184.550892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.550892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.550892 (E_RNA) where: Base-Base interactions energy: -90.953 where: short stacking energy: -60.327 Base-Backbone interact. energy: -1.303 local terms energy: -92.294092 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: 5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -741.143103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.143103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.143103 (E_RNA) where: Base-Base interactions energy: -495.707 where: short stacking energy: -233.742 Base-Backbone interact. energy: -0.313 local terms energy: -245.123211 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -703.600087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.600087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.600087 (E_RNA) where: Base-Base interactions energy: -471.253 where: short stacking energy: -216.252 Base-Backbone interact. energy: -0.190 local terms energy: -232.156919 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -670.435995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.435995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.435995 (E_RNA) where: Base-Base interactions energy: -479.485 where: short stacking energy: -189.503 Base-Backbone interact. energy: 0.696 local terms energy: -191.646908 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -54.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -625.804616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.804616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.804616 (E_RNA) where: Base-Base interactions energy: -428.087 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.933 local terms energy: -196.784781 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -580.281713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.281713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.281713 (E_RNA) where: Base-Base interactions energy: -389.070 where: short stacking energy: -157.679 Base-Backbone interact. energy: 0.146 local terms energy: -191.357192 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -40.816 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -514.437231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.437231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.437231 (E_RNA) where: Base-Base interactions energy: -334.823 where: short stacking energy: -143.755 Base-Backbone interact. energy: -2.131 local terms energy: -177.482573 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -467.233516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.233516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.233516 (E_RNA) where: Base-Base interactions energy: -284.595 where: short stacking energy: -139.627 Base-Backbone interact. energy: 0.057 local terms energy: -182.695281 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -43.733 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: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -417.198778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.198778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.198778 (E_RNA) where: Base-Base interactions energy: -246.361 where: short stacking energy: -134.412 Base-Backbone interact. energy: 1.761 local terms energy: -172.598485 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -260.258663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.258663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.258663 (E_RNA) where: Base-Base interactions energy: -138.565 where: short stacking energy: -85.079 Base-Backbone interact. energy: -0.949 local terms energy: -120.744936 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -16.783 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -191.831325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.831325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.831325 (E_RNA) where: Base-Base interactions energy: -80.430 where: short stacking energy: -60.902 Base-Backbone interact. energy: -0.094 local terms energy: -111.307371 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -18.489 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: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -734.530590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.530590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.530590 (E_RNA) where: Base-Base interactions energy: -504.956 where: short stacking energy: -233.101 Base-Backbone interact. energy: -0.516 local terms energy: -229.059412 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -728.125724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.125724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.125724 (E_RNA) where: Base-Base interactions energy: -500.225 where: short stacking energy: -229.385 Base-Backbone interact. energy: -0.631 local terms energy: -227.270146 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -62.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -679.229934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.229934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.229934 (E_RNA) where: Base-Base interactions energy: -476.899 where: short stacking energy: -194.030 Base-Backbone interact. energy: -1.488 local terms energy: -200.842709 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -51.579 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: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -623.145835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.145835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.145835 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -177.461 Base-Backbone interact. energy: 0.036 local terms energy: -194.511367 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -52.376 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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -583.704177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.704177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.704177 (E_RNA) where: Base-Base interactions energy: -404.757 where: short stacking energy: -153.753 Base-Backbone interact. energy: -1.765 local terms energy: -177.182633 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -522.332768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.332768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.332768 (E_RNA) where: Base-Base interactions energy: -337.653 where: short stacking energy: -162.369 Base-Backbone interact. energy: 1.151 local terms energy: -185.830626 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -434.188962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.188962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.188962 (E_RNA) where: Base-Base interactions energy: -265.851 where: short stacking energy: -123.104 Base-Backbone interact. energy: -0.418 local terms energy: -167.919395 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -415.460026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.460026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.460026 (E_RNA) where: Base-Base interactions energy: -256.990 where: short stacking energy: -120.814 Base-Backbone interact. energy: -0.980 local terms energy: -157.489159 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -24.556 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: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -253.143462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.143462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.143462 (E_RNA) where: Base-Base interactions energy: -128.872 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.709 local terms energy: -123.562082 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -183.112926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.112926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.112926 (E_RNA) where: Base-Base interactions energy: -57.641 where: short stacking energy: -47.231 Base-Backbone interact. energy: -1.912 local terms energy: -123.560045 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: 3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -726.517666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.517666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.517666 (E_RNA) where: Base-Base interactions energy: -503.656 where: short stacking energy: -228.438 Base-Backbone interact. energy: -0.448 local terms energy: -222.412858 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -65.076 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -692.071669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.071669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.071669 (E_RNA) where: Base-Base interactions energy: -476.753 where: short stacking energy: -198.000 Base-Backbone interact. energy: 0.502 local terms energy: -215.821071 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -706.414359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.414359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.414359 (E_RNA) where: Base-Base interactions energy: -488.754 where: short stacking energy: -234.455 Base-Backbone interact. energy: -0.610 local terms energy: -217.050571 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -64.877 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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -612.433342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.433342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.433342 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -183.125 Base-Backbone interact. energy: -0.437 local terms energy: -196.009528 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -592.284012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.284012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284012 (E_RNA) where: Base-Base interactions energy: -395.433 where: short stacking energy: -150.126 Base-Backbone interact. energy: -1.263 local terms energy: -195.588064 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -558.074926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.074926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074926 (E_RNA) where: Base-Base interactions energy: -365.121 where: short stacking energy: -184.004 Base-Backbone interact. energy: -0.023 local terms energy: -192.930744 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -53.418 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -420.015061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.015061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.015061 (E_RNA) where: Base-Base interactions energy: -246.419 where: short stacking energy: -125.691 Base-Backbone interact. energy: -0.699 local terms energy: -172.897781 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -440.493069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.493069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.493069 (E_RNA) where: Base-Base interactions energy: -274.634 where: short stacking energy: -129.247 Base-Backbone interact. energy: -0.091 local terms energy: -165.768325 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -250.294740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.294740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.294740 (E_RNA) where: Base-Base interactions energy: -137.616 where: short stacking energy: -66.723 Base-Backbone interact. energy: -1.483 local terms energy: -111.195690 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -176.631752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.631752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.631752 (E_RNA) where: Base-Base interactions energy: -61.172 where: short stacking energy: -55.368 Base-Backbone interact. energy: -0.623 local terms energy: -114.836510 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: 3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -726.131469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.131469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.131469 (E_RNA) where: Base-Base interactions energy: -493.736 where: short stacking energy: -234.477 Base-Backbone interact. energy: -0.032 local terms energy: -232.363574 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -70.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -713.140672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.140672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.140672 (E_RNA) where: Base-Base interactions energy: -498.252 where: short stacking energy: -206.666 Base-Backbone interact. energy: -0.439 local terms energy: -214.449741 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -708.437029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.437029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.437029 (E_RNA) where: Base-Base interactions energy: -497.096 where: short stacking energy: -225.066 Base-Backbone interact. energy: -0.577 local terms energy: -210.764342 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -64.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -617.964499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.964499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.964499 (E_RNA) where: Base-Base interactions energy: -428.310 where: short stacking energy: -188.361 Base-Backbone interact. energy: -0.500 local terms energy: -189.153623 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -610.824145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.824145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.824145 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -179.312 Base-Backbone interact. energy: 1.522 local terms energy: -192.791284 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -524.401882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.401882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.401882 (E_RNA) where: Base-Base interactions energy: -320.723 where: short stacking energy: -155.789 Base-Backbone interact. energy: 0.406 local terms energy: -204.084817 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -46.346 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: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -449.000883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.000883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.000883 (E_RNA) where: Base-Base interactions energy: -283.445 where: short stacking energy: -134.803 Base-Backbone interact. energy: -0.400 local terms energy: -165.156526 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -32.242 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: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -410.390153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.390153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.390153 (E_RNA) where: Base-Base interactions energy: -256.848 where: short stacking energy: -133.030 Base-Backbone interact. energy: -0.765 local terms energy: -152.777322 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -23.304 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: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -254.455885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.455885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.455885 (E_RNA) where: Base-Base interactions energy: -131.029 where: short stacking energy: -81.614 Base-Backbone interact. energy: 0.313 local terms energy: -123.740245 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -188.018587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.018587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.018587 (E_RNA) where: Base-Base interactions energy: -69.868 where: short stacking energy: -52.984 Base-Backbone interact. energy: -0.628 local terms energy: -117.523167 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -15.149 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -724.804459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.804459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.804459 (E_RNA) where: Base-Base interactions energy: -488.107 where: short stacking energy: -238.564 Base-Backbone interact. energy: -0.087 local terms energy: -236.610848 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -73.388 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: 239 Temperature: 0.950000 Total energy: -736.313268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.313268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.313268 (E_RNA) where: Base-Base interactions energy: -507.248 where: short stacking energy: -231.770 Base-Backbone interact. energy: 2.088 local terms energy: -231.153109 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -62.717 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: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -695.195548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.195548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.195548 (E_RNA) where: Base-Base interactions energy: -495.141 where: short stacking energy: -208.560 Base-Backbone interact. energy: -0.379 local terms energy: -199.675270 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -55.786 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: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -603.272084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.272084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.272084 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -168.942 Base-Backbone interact. energy: -0.666 local terms energy: -181.200987 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -612.120609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.120609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.120609 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -177.267 Base-Backbone interact. energy: -0.990 local terms energy: -195.156021 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -543.713717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.713717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713717 (E_RNA) where: Base-Base interactions energy: -348.629 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.591 local terms energy: -194.493939 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -44.859 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: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -453.419208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.419208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.419208 (E_RNA) where: Base-Base interactions energy: -311.162 where: short stacking energy: -139.457 Base-Backbone interact. energy: -0.055 local terms energy: -142.202239 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -394.398112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.398112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.398112 (E_RNA) where: Base-Base interactions energy: -248.921 where: short stacking energy: -115.788 Base-Backbone interact. energy: 2.542 local terms energy: -148.019142 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -264.519855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.519855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.519855 (E_RNA) where: Base-Base interactions energy: -138.418 where: short stacking energy: -70.350 Base-Backbone interact. energy: -0.353 local terms energy: -125.748761 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -15.448 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: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -190.331582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.331582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.331582 (E_RNA) where: Base-Base interactions energy: -71.174 where: short stacking energy: -62.214 Base-Backbone interact. energy: -0.477 local terms energy: -118.680909 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.084 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: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -736.210894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.210894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.210894 (E_RNA) where: Base-Base interactions energy: -504.425 where: short stacking energy: -240.310 Base-Backbone interact. energy: -0.941 local terms energy: -230.845193 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -721.964911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.964911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.964911 (E_RNA) where: Base-Base interactions energy: -496.796 where: short stacking energy: -228.185 Base-Backbone interact. energy: -0.356 local terms energy: -224.812523 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -70.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -695.218633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.218633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.218633 (E_RNA) where: Base-Base interactions energy: -496.177 where: short stacking energy: -199.371 Base-Backbone interact. energy: 1.072 local terms energy: -200.113149 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -49.392 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: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -620.981034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.981034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.981034 (E_RNA) where: Base-Base interactions energy: -421.344 where: short stacking energy: -192.743 Base-Backbone interact. energy: 0.256 local terms energy: -199.892580 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -605.097393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.097393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.097393 (E_RNA) where: Base-Base interactions energy: -418.323 where: short stacking energy: -172.973 Base-Backbone interact. energy: -0.642 local terms energy: -186.131734 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -48.339 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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -533.613583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.613583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.613583 (E_RNA) where: Base-Base interactions energy: -339.868 where: short stacking energy: -169.370 Base-Backbone interact. energy: -1.034 local terms energy: -192.711584 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -414.248810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.248810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.248810 (E_RNA) where: Base-Base interactions energy: -240.757 where: short stacking energy: -124.200 Base-Backbone interact. energy: -0.983 local terms energy: -172.508614 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -425.955002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.955002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.955002 (E_RNA) where: Base-Base interactions energy: -265.179 where: short stacking energy: -122.249 Base-Backbone interact. energy: -0.936 local terms energy: -159.839851 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -253.468552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.468552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.468552 (E_RNA) where: Base-Base interactions energy: -135.143 where: short stacking energy: -73.560 Base-Backbone interact. energy: -0.535 local terms energy: -117.789985 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -18.147 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: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -187.971155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.971155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.971155 (E_RNA) where: Base-Base interactions energy: -71.133 where: short stacking energy: -62.317 Base-Backbone interact. energy: 0.054 local terms energy: -116.892739 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -716.398226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.398226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.398226 (E_RNA) where: Base-Base interactions energy: -490.650 where: short stacking energy: -217.285 Base-Backbone interact. energy: -0.603 local terms energy: -225.145569 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -63.330 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: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -721.824049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.824049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.824049 (E_RNA) where: Base-Base interactions energy: -496.564 where: short stacking energy: -233.436 Base-Backbone interact. energy: -0.003 local terms energy: -225.257130 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -67.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -690.100304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.100304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.100304 (E_RNA) where: Base-Base interactions energy: -477.832 where: short stacking energy: -200.080 Base-Backbone interact. energy: 1.281 local terms energy: -213.549377 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -623.883428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.883428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.883428 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -186.548 Base-Backbone interact. energy: -1.148 local terms energy: -205.115512 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -54.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -607.132121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.132121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.132121 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -162.980 Base-Backbone interact. energy: -1.464 local terms energy: -191.116405 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -38.785 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: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -570.754219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.754219 (E_RNA) where: Base-Base interactions energy: -384.352 where: short stacking energy: -186.168 Base-Backbone interact. energy: -0.980 local terms energy: -185.422865 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -428.740866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.740866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.740866 (E_RNA) where: Base-Base interactions energy: -251.417 where: short stacking energy: -117.288 Base-Backbone interact. energy: -0.310 local terms energy: -177.014133 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -383.407900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.407900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.407900 (E_RNA) where: Base-Base interactions energy: -222.589 where: short stacking energy: -103.229 Base-Backbone interact. energy: -0.317 local terms energy: -160.501885 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -277.521604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.521604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.521604 (E_RNA) where: Base-Base interactions energy: -153.723 where: short stacking energy: -99.452 Base-Backbone interact. energy: 1.250 local terms energy: -125.048449 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -9.186 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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -169.383596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.383596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.383596 (E_RNA) where: Base-Base interactions energy: -74.819 where: short stacking energy: -47.693 Base-Backbone interact. energy: -1.222 local terms energy: -93.342430 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: 1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -736.989812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.989812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.989812 (E_RNA) where: Base-Base interactions energy: -507.911 where: short stacking energy: -226.438 Base-Backbone interact. energy: -0.304 local terms energy: -228.774517 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -63.694 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -716.268635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.268635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.268635 (E_RNA) where: Base-Base interactions energy: -491.140 where: short stacking energy: -229.359 Base-Backbone interact. energy: -0.427 local terms energy: -224.701676 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -61.187 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -699.840245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.840245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.840245 (E_RNA) where: Base-Base interactions energy: -499.823 where: short stacking energy: -206.844 Base-Backbone interact. energy: 1.318 local terms energy: -201.335590 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -54.387 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: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -632.778377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.778377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.778377 (E_RNA) where: Base-Base interactions energy: -432.148 where: short stacking energy: -187.510 Base-Backbone interact. energy: -0.194 local terms energy: -200.436832 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -54.087 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -593.366168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.366168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.366168 (E_RNA) where: Base-Base interactions energy: -405.814 where: short stacking energy: -162.609 Base-Backbone interact. energy: -1.717 local terms energy: -185.835312 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -47.814 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -547.776950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.776950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.776950 (E_RNA) where: Base-Base interactions energy: -371.133 where: short stacking energy: -182.298 Base-Backbone interact. energy: -0.460 local terms energy: -176.183697 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -50.417 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: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -435.414620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.414620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.414620 (E_RNA) where: Base-Base interactions energy: -263.314 where: short stacking energy: -151.816 Base-Backbone interact. energy: -0.129 local terms energy: -171.971807 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -382.555840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.555840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.555840 (E_RNA) where: Base-Base interactions energy: -213.684 where: short stacking energy: -113.672 Base-Backbone interact. energy: 0.532 local terms energy: -169.403504 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -253.939042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.939042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.939042 (E_RNA) where: Base-Base interactions energy: -110.105 where: short stacking energy: -58.082 Base-Backbone interact. energy: -1.010 local terms energy: -142.824540 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -18.732 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: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -221.082416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.082416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.082416 (E_RNA) where: Base-Base interactions energy: -95.292 where: short stacking energy: -57.517 Base-Backbone interact. energy: -0.510 local terms energy: -125.280811 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: 0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -744.864886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.864886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.864886 (E_RNA) where: Base-Base interactions energy: -505.744 where: short stacking energy: -237.283 Base-Backbone interact. energy: -0.816 local terms energy: -238.305080 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -66.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -703.673807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.673807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.673807 (E_RNA) where: Base-Base interactions energy: -495.418 where: short stacking energy: -219.071 Base-Backbone interact. energy: -0.672 local terms energy: -207.584105 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -56.208 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: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -686.719184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.719184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.719184 (E_RNA) where: Base-Base interactions energy: -485.220 where: short stacking energy: -201.643 Base-Backbone interact. energy: 0.229 local terms energy: -201.727423 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -54.587 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -621.737177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.737177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.737177 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -171.668 Base-Backbone interact. energy: 0.597 local terms energy: -187.647311 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -43.023 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -568.316042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.316042 (E_RNA) where: Base-Base interactions energy: -387.839 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.172 local terms energy: -180.304991 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -42.927 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -534.793271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.793271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.793271 (E_RNA) where: Base-Base interactions energy: -373.611 where: short stacking energy: -197.062 Base-Backbone interact. energy: 0.829 local terms energy: -162.011735 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -47.034 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: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -421.343809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.343809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.343809 (E_RNA) where: Base-Base interactions energy: -251.582 where: short stacking energy: -134.040 Base-Backbone interact. energy: 1.186 local terms energy: -170.948200 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -377.018236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.018236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.018236 (E_RNA) where: Base-Base interactions energy: -236.016 where: short stacking energy: -130.924 Base-Backbone interact. energy: -0.136 local terms energy: -140.866823 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -23.836 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: 243 Temperature: 1.300000 Total energy: -251.175920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.175920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.175920 (E_RNA) where: Base-Base interactions energy: -116.394 where: short stacking energy: -70.853 Base-Backbone interact. energy: -1.720 local terms energy: -133.061997 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -11.266 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: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -175.913455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.913455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.913455 (E_RNA) where: Base-Base interactions energy: -69.069 where: short stacking energy: -58.092 Base-Backbone interact. energy: 0.981 local terms energy: -107.825313 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: 4.249 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: 244 Temperature: 0.900000 Total energy: -735.570569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.570569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.570569 (E_RNA) where: Base-Base interactions energy: -504.670 where: short stacking energy: -230.757 Base-Backbone interact. energy: -0.473 local terms energy: -230.427430 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -68.714 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: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -687.179187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.179187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.179187 (E_RNA) where: Base-Base interactions energy: -490.203 where: short stacking energy: -198.694 Base-Backbone interact. energy: -0.534 local terms energy: -196.442839 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -679.128488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.128488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.128488 (E_RNA) where: Base-Base interactions energy: -467.530 where: short stacking energy: -202.560 Base-Backbone interact. energy: -0.048 local terms energy: -211.550066 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -55.297 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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -640.936009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.936009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.936009 (E_RNA) where: Base-Base interactions energy: -452.665 where: short stacking energy: -169.951 Base-Backbone interact. energy: -1.317 local terms energy: -186.954224 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -44.524 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: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -598.264936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.264936 (E_RNA) where: Base-Base interactions energy: -407.971 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.052 local terms energy: -190.241903 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -45.238 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: 244 Temperature: 1.150000 Total energy: -551.985721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.985721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985721 (E_RNA) where: Base-Base interactions energy: -346.812 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.269 local terms energy: -204.904534 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -417.161169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.161169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.161169 (E_RNA) where: Base-Base interactions energy: -248.996 where: short stacking energy: -129.036 Base-Backbone interact. energy: -0.346 local terms energy: -167.819001 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -370.899580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.899580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.899580 (E_RNA) where: Base-Base interactions energy: -230.220 where: short stacking energy: -109.969 Base-Backbone interact. energy: -0.437 local terms energy: -140.242558 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -17.669 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: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -249.448542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.448542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.448542 (E_RNA) where: Base-Base interactions energy: -123.096 where: short stacking energy: -85.872 Base-Backbone interact. energy: -0.098 local terms energy: -126.253703 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -202.987132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.987132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.987132 (E_RNA) where: Base-Base interactions energy: -73.268 where: short stacking energy: -55.139 Base-Backbone interact. energy: -0.658 local terms energy: -129.062092 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -17.617 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -730.837876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.837876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.837876 (E_RNA) where: Base-Base interactions energy: -498.255 where: short stacking energy: -221.382 Base-Backbone interact. energy: -0.805 local terms energy: -231.777435 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -717.794393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.794393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.794393 (E_RNA) where: Base-Base interactions energy: -506.226 where: short stacking energy: -200.914 Base-Backbone interact. energy: 2.271 local terms energy: -213.839405 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -57.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -698.005636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.005636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.005636 (E_RNA) where: Base-Base interactions energy: -479.903 where: short stacking energy: -222.670 Base-Backbone interact. energy: -1.385 local terms energy: -216.717468 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -597.861355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.861355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.861355 (E_RNA) where: Base-Base interactions energy: -416.048 where: short stacking energy: -177.179 Base-Backbone interact. energy: 2.228 local terms energy: -184.041301 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -46.789 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: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -571.470276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.470276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.470276 (E_RNA) where: Base-Base interactions energy: -389.605 where: short stacking energy: -145.809 Base-Backbone interact. energy: -1.727 local terms energy: -180.137890 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -44.341 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: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -531.275499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.275499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.275499 (E_RNA) where: Base-Base interactions energy: -353.123 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.646 local terms energy: -177.506367 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -43.553 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: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -425.017928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.017928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.017928 (E_RNA) where: Base-Base interactions energy: -259.850 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.064 local terms energy: -165.103545 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -309.983589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.983589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.983589 (E_RNA) where: Base-Base interactions energy: -161.805 where: short stacking energy: -112.077 Base-Backbone interact. energy: 2.549 local terms energy: -150.728328 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -21.760 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -351.256194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.256194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.256194 (E_RNA) where: Base-Base interactions energy: -209.279 where: short stacking energy: -94.346 Base-Backbone interact. energy: -0.542 local terms energy: -141.435191 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -184.002917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.002917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.002917 (E_RNA) where: Base-Base interactions energy: -67.905 where: short stacking energy: -49.198 Base-Backbone interact. energy: 0.269 local terms energy: -116.366502 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -731.223772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.223772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.223772 (E_RNA) where: Base-Base interactions energy: -503.109 where: short stacking energy: -236.498 Base-Backbone interact. energy: -0.347 local terms energy: -227.768072 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -68.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -707.866256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.866256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.866256 (E_RNA) where: Base-Base interactions energy: -496.758 where: short stacking energy: -207.313 Base-Backbone interact. energy: -1.077 local terms energy: -210.031584 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -55.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -682.772636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.772636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.772636 (E_RNA) where: Base-Base interactions energy: -470.765 where: short stacking energy: -204.657 Base-Backbone interact. energy: 0.245 local terms energy: -212.252704 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -53.249 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -596.435189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.435189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.435189 (E_RNA) where: Base-Base interactions energy: -398.040 where: short stacking energy: -184.577 Base-Backbone interact. energy: -0.558 local terms energy: -197.837138 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -48.148 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: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -585.836659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.836659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.836659 (E_RNA) where: Base-Base interactions energy: -409.956 where: short stacking energy: -164.694 Base-Backbone interact. energy: 1.495 local terms energy: -177.375980 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -535.408275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.408275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.408275 (E_RNA) where: Base-Base interactions energy: -354.677 where: short stacking energy: -176.525 Base-Backbone interact. energy: -0.584 local terms energy: -180.148092 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -43.439 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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -428.759475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.759475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.759475 (E_RNA) where: Base-Base interactions energy: -266.686 where: short stacking energy: -137.478 Base-Backbone interact. energy: -1.156 local terms energy: -160.917801 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -29.887 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: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -267.567279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.567279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.567279 (E_RNA) where: Base-Base interactions energy: -129.679 where: short stacking energy: -69.643 Base-Backbone interact. energy: 0.303 local terms energy: -138.191547 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -0.925 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -338.524584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.524584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.524584 (E_RNA) where: Base-Base interactions energy: -178.968 where: short stacking energy: -93.896 Base-Backbone interact. energy: -1.106 local terms energy: -158.450022 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -193.080511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.080511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.080511 (E_RNA) where: Base-Base interactions energy: -74.687 where: short stacking energy: -65.828 Base-Backbone interact. energy: 0.023 local terms energy: -118.416147 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -18.364 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: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -738.783593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.783593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.783593 (E_RNA) where: Base-Base interactions energy: -504.071 where: short stacking energy: -235.363 Base-Backbone interact. energy: -1.014 local terms energy: -233.698436 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -68.628 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -702.344946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.344946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.344946 (E_RNA) where: Base-Base interactions energy: -491.362 where: short stacking energy: -196.317 Base-Backbone interact. energy: -0.384 local terms energy: -210.599043 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -654.924924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.924924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.924924 (E_RNA) where: Base-Base interactions energy: -442.541 where: short stacking energy: -198.916 Base-Backbone interact. energy: -0.799 local terms energy: -211.584688 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -52.640 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -559.105657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.105657 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -175.162 Base-Backbone interact. energy: -0.503 local terms energy: -171.928496 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -37.427 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: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -582.900750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900750 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -172.840 Base-Backbone interact. energy: 0.320 local terms energy: -168.582809 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -41.206 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: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -507.082344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.082344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.082344 (E_RNA) where: Base-Base interactions energy: -333.783 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.783 local terms energy: -172.516333 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -444.230874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.230874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.230874 (E_RNA) where: Base-Base interactions energy: -278.709 where: short stacking energy: -120.341 Base-Backbone interact. energy: -0.315 local terms energy: -165.207741 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -381.810870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.810870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.810870 (E_RNA) where: Base-Base interactions energy: -220.779 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.871 local terms energy: -160.160375 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -244.220732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.220732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.220732 (E_RNA) where: Base-Base interactions energy: -126.942 where: short stacking energy: -67.288 Base-Backbone interact. energy: -0.468 local terms energy: -116.811328 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -236.377833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.377833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.377833 (E_RNA) where: Base-Base interactions energy: -100.855 where: short stacking energy: -55.926 Base-Backbone interact. energy: -0.272 local terms energy: -135.251781 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -737.036819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.036819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.036819 (E_RNA) where: Base-Base interactions energy: -495.512 where: short stacking energy: -238.679 Base-Backbone interact. energy: -0.100 local terms energy: -241.424937 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -68.486 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -695.589175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.589175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.589175 (E_RNA) where: Base-Base interactions energy: -475.444 where: short stacking energy: -201.294 Base-Backbone interact. energy: -0.437 local terms energy: -219.708022 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -57.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -635.781510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.781510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.781510 (E_RNA) where: Base-Base interactions energy: -450.544 where: short stacking energy: -183.886 Base-Backbone interact. energy: 1.369 local terms energy: -186.605943 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -581.304848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.304848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.304848 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.225 local terms energy: -186.085001 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -44.870 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: 248 Temperature: 1.100000 Total energy: -530.520724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.520724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.520724 (E_RNA) where: Base-Base interactions energy: -351.721 where: short stacking energy: -162.786 Base-Backbone interact. energy: 0.077 local terms energy: -178.876815 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -570.703269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703269 (E_RNA) where: Base-Base interactions energy: -370.193 where: short stacking energy: -157.149 Base-Backbone interact. energy: -1.345 local terms energy: -199.165026 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -411.455383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.455383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.455383 (E_RNA) where: Base-Base interactions energy: -256.021 where: short stacking energy: -105.227 Base-Backbone interact. energy: 2.290 local terms energy: -157.724336 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -21.314 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: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -374.279497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.279497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.279497 (E_RNA) where: Base-Base interactions energy: -212.156 where: short stacking energy: -105.458 Base-Backbone interact. energy: -1.089 local terms energy: -161.034548 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -248.360532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.360532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.360532 (E_RNA) where: Base-Base interactions energy: -121.373 where: short stacking energy: -66.655 Base-Backbone interact. energy: -0.522 local terms energy: -126.465332 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -218.073602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.073602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.073602 (E_RNA) where: Base-Base interactions energy: -89.181 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.966 local terms energy: -127.926178 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -744.478550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.478550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.478550 (E_RNA) where: Base-Base interactions energy: -504.231 where: short stacking energy: -243.077 Base-Backbone interact. energy: -0.111 local terms energy: -240.135936 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -72.875 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -694.880370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.880370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.880370 (E_RNA) where: Base-Base interactions energy: -482.202 where: short stacking energy: -210.459 Base-Backbone interact. energy: -0.572 local terms energy: -212.106370 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -54.945 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: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -655.868690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.868690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.868690 (E_RNA) where: Base-Base interactions energy: -456.374 where: short stacking energy: -198.680 Base-Backbone interact. energy: -0.609 local terms energy: -198.884864 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -53.593 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -584.641833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.641833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.641833 (E_RNA) where: Base-Base interactions energy: -397.118 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.291 local terms energy: -187.232536 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -561.342363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.342363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.342363 (E_RNA) where: Base-Base interactions energy: -372.431 where: short stacking energy: -176.416 Base-Backbone interact. energy: 0.395 local terms energy: -189.306553 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -45.124 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: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -538.518218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.518218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.518218 (E_RNA) where: Base-Base interactions energy: -368.432 where: short stacking energy: -153.047 Base-Backbone interact. energy: 3.907 local terms energy: -173.993262 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -34.833 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -421.429082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.429082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.429082 (E_RNA) where: Base-Base interactions energy: -260.546 where: short stacking energy: -125.321 Base-Backbone interact. energy: -0.686 local terms energy: -160.196474 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -375.719917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.719917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.719917 (E_RNA) where: Base-Base interactions energy: -214.673 where: short stacking energy: -105.956 Base-Backbone interact. energy: -2.379 local terms energy: -158.668445 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -16.486 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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -248.466338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.466338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.466338 (E_RNA) where: Base-Base interactions energy: -125.698 where: short stacking energy: -79.629 Base-Backbone interact. energy: -0.593 local terms energy: -122.176288 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -206.364081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.364081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.364081 (E_RNA) where: Base-Base interactions energy: -64.337 where: short stacking energy: -56.667 Base-Backbone interact. energy: -1.373 local terms energy: -140.654576 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -724.467039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.467039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.467039 (E_RNA) where: Base-Base interactions energy: -503.247 where: short stacking energy: -214.160 Base-Backbone interact. energy: -0.433 local terms energy: -220.786797 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -733.346248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.346248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.346248 (E_RNA) where: Base-Base interactions energy: -505.042 where: short stacking energy: -237.609 Base-Backbone interact. energy: -1.221 local terms energy: -227.083274 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -66.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -662.988270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.988270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.988270 (E_RNA) where: Base-Base interactions energy: -449.652 where: short stacking energy: -189.665 Base-Backbone interact. energy: -0.886 local terms energy: -212.450471 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -51.658 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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -616.063098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.063098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.063098 (E_RNA) where: Base-Base interactions energy: -418.134 where: short stacking energy: -184.886 Base-Backbone interact. energy: -0.173 local terms energy: -197.755767 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -557.873998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.873998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.873998 (E_RNA) where: Base-Base interactions energy: -365.028 where: short stacking energy: -155.336 Base-Backbone interact. energy: -1.399 local terms energy: -191.446375 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -44.494 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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -532.222927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.222927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.222927 (E_RNA) where: Base-Base interactions energy: -354.624 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.456 local terms energy: -177.142927 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -43.987 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: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -462.850151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.850151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.850151 (E_RNA) where: Base-Base interactions energy: -294.387 where: short stacking energy: -143.709 Base-Backbone interact. energy: 2.078 local terms energy: -170.540862 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -345.633763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.633763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.633763 (E_RNA) where: Base-Base interactions energy: -226.865 where: short stacking energy: -125.299 Base-Backbone interact. energy: -0.383 local terms energy: -118.385648 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -253.543990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.543990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.543990 (E_RNA) where: Base-Base interactions energy: -129.613 where: short stacking energy: -85.989 Base-Backbone interact. energy: -0.131 local terms energy: -123.799573 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -167.022207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.022207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.022207 (E_RNA) where: Base-Base interactions energy: -54.345 where: short stacking energy: -46.115 Base-Backbone interact. energy: -0.861 local terms energy: -111.816280 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: 2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -730.144874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.144874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.144874 (E_RNA) where: Base-Base interactions energy: -516.278 where: short stacking energy: -223.206 Base-Backbone interact. energy: -1.098 local terms energy: -212.768862 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -721.450258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.450258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.450258 (E_RNA) where: Base-Base interactions energy: -482.842 where: short stacking energy: -221.611 Base-Backbone interact. energy: -0.050 local terms energy: -238.558116 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -70.959 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -677.767061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.767061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.767061 (E_RNA) where: Base-Base interactions energy: -468.499 where: short stacking energy: -203.681 Base-Backbone interact. energy: 1.006 local terms energy: -210.273884 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -49.756 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -638.397402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.397402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.397402 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -197.932 Base-Backbone interact. energy: -0.645 local terms energy: -200.926694 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -54.108 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -573.670542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.670542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670542 (E_RNA) where: Base-Base interactions energy: -397.334 where: short stacking energy: -169.035 Base-Backbone interact. energy: -1.479 local terms energy: -174.856989 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -48.246 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: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -454.144697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.144697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.144697 (E_RNA) where: Base-Base interactions energy: -287.527 where: short stacking energy: -135.218 Base-Backbone interact. energy: -1.350 local terms energy: -165.267416 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -33.233 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: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -485.075746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.075746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.075746 (E_RNA) where: Base-Base interactions energy: -316.388 where: short stacking energy: -137.818 Base-Backbone interact. energy: -0.768 local terms energy: -167.920006 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -357.080917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.080917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.080917 (E_RNA) where: Base-Base interactions energy: -206.456 where: short stacking energy: -104.764 Base-Backbone interact. energy: -0.664 local terms energy: -149.960303 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -244.372854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.372854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.372854 (E_RNA) where: Base-Base interactions energy: -125.279 where: short stacking energy: -64.628 Base-Backbone interact. energy: -0.579 local terms energy: -118.514490 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -192.920903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.920903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.920903 (E_RNA) where: Base-Base interactions energy: -82.507 where: short stacking energy: -58.850 Base-Backbone interact. energy: 0.026 local terms energy: -110.439420 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: 5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -738.642980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.642980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.642980 (E_RNA) where: Base-Base interactions energy: -504.438 where: short stacking energy: -243.159 Base-Backbone interact. energy: -0.070 local terms energy: -234.134103 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -71.400 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: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -716.117630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.117630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.117630 (E_RNA) where: Base-Base interactions energy: -500.949 where: short stacking energy: -203.210 Base-Backbone interact. energy: 3.414 local terms energy: -218.583195 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -649.065365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.065365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.065365 (E_RNA) where: Base-Base interactions energy: -447.654 where: short stacking energy: -204.876 Base-Backbone interact. energy: -0.343 local terms energy: -201.068572 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -57.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -636.232449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.232449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.232449 (E_RNA) where: Base-Base interactions energy: -443.329 where: short stacking energy: -186.159 Base-Backbone interact. energy: -0.800 local terms energy: -192.103783 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -542.776014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.776014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.776014 (E_RNA) where: Base-Base interactions energy: -356.931 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.120 local terms energy: -185.724710 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -36.623 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: 252 Temperature: 1.150000 Total energy: -434.144050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.144050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.144050 (E_RNA) where: Base-Base interactions energy: -263.496 where: short stacking energy: -146.131 Base-Backbone interact. energy: 0.521 local terms energy: -171.169499 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -34.366 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -492.181868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.181868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.181868 (E_RNA) where: Base-Base interactions energy: -315.390 where: short stacking energy: -143.655 Base-Backbone interact. energy: 1.150 local terms energy: -177.941696 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -41.453 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -325.868493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.868493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.868493 (E_RNA) where: Base-Base interactions energy: -183.942 where: short stacking energy: -89.286 Base-Backbone interact. energy: -0.970 local terms energy: -140.956249 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -246.774737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.774737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.774737 (E_RNA) where: Base-Base interactions energy: -118.375 where: short stacking energy: -61.567 Base-Backbone interact. energy: -1.411 local terms energy: -126.989386 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: 4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -169.997387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.997387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.997387 (E_RNA) where: Base-Base interactions energy: -70.802 where: short stacking energy: -62.837 Base-Backbone interact. energy: -0.527 local terms energy: -98.668232 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -13.820 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -720.922548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.922548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.922548 (E_RNA) where: Base-Base interactions energy: -491.527 where: short stacking energy: -228.318 Base-Backbone interact. energy: -0.595 local terms energy: -228.800524 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -63.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -708.331930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.331930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.331930 (E_RNA) where: Base-Base interactions energy: -492.712 where: short stacking energy: -210.249 Base-Backbone interact. energy: -0.698 local terms energy: -214.922335 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -665.383323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.383323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.383323 (E_RNA) where: Base-Base interactions energy: -463.392 where: short stacking energy: -204.388 Base-Backbone interact. energy: 1.211 local terms energy: -203.202432 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -57.911 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -637.053468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.053468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.053468 (E_RNA) where: Base-Base interactions energy: -452.531 where: short stacking energy: -191.905 Base-Backbone interact. energy: -1.189 local terms energy: -183.333582 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -553.123657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.123657 (E_RNA) where: Base-Base interactions energy: -359.975 where: short stacking energy: -155.477 Base-Backbone interact. energy: -2.484 local terms energy: -190.664562 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -505.715532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.715532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.715532 (E_RNA) where: Base-Base interactions energy: -335.429 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.675 local terms energy: -169.611150 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -410.445972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.445972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.445972 (E_RNA) where: Base-Base interactions energy: -247.325 where: short stacking energy: -133.398 Base-Backbone interact. energy: -0.305 local terms energy: -162.815555 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -328.964889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.964889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.964889 (E_RNA) where: Base-Base interactions energy: -189.854 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.376 local terms energy: -138.734748 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -242.065585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.065585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.065585 (E_RNA) where: Base-Base interactions energy: -112.275 where: short stacking energy: -59.964 Base-Backbone interact. energy: 0.607 local terms energy: -130.397168 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -191.202963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.202963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.202963 (E_RNA) where: Base-Base interactions energy: -65.838 where: short stacking energy: -58.083 Base-Backbone interact. energy: 1.072 local terms energy: -126.437394 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -725.260143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.260143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.260143 (E_RNA) where: Base-Base interactions energy: -511.904 where: short stacking energy: -220.772 Base-Backbone interact. energy: 0.474 local terms energy: -213.830941 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -61.061 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: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -714.758763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.758763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.758763 (E_RNA) where: Base-Base interactions energy: -498.163 where: short stacking energy: -230.436 Base-Backbone interact. energy: -0.168 local terms energy: -216.427106 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -61.825 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -632.129740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.129740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.129740 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -194.561 Base-Backbone interact. energy: -0.044 local terms energy: -207.527014 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -632.047775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.047775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.047775 (E_RNA) where: Base-Base interactions energy: -451.415 where: short stacking energy: -196.613 Base-Backbone interact. energy: -2.202 local terms energy: -178.430629 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -518.258707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.258707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.258707 (E_RNA) where: Base-Base interactions energy: -362.460 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.986 local terms energy: -154.812214 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -483.335635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.335635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.335635 (E_RNA) where: Base-Base interactions energy: -320.515 where: short stacking energy: -143.151 Base-Backbone interact. energy: 0.412 local terms energy: -163.233135 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -420.177650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.177650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.177650 (E_RNA) where: Base-Base interactions energy: -243.404 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.418 local terms energy: -176.355897 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -345.191047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.191047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.191047 (E_RNA) where: Base-Base interactions energy: -196.728 where: short stacking energy: -114.877 Base-Backbone interact. energy: -0.339 local terms energy: -148.124240 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -20.574 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: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -271.887648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.887648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.887648 (E_RNA) where: Base-Base interactions energy: -155.299 where: short stacking energy: -86.444 Base-Backbone interact. energy: -1.627 local terms energy: -114.961939 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -175.295645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.295645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.295645 (E_RNA) where: Base-Base interactions energy: -57.714 where: short stacking energy: -53.097 Base-Backbone interact. energy: -0.310 local terms energy: -117.271691 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: 1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -725.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.649928 (E_RNA) where: Base-Base interactions energy: -507.704 where: short stacking energy: -211.429 Base-Backbone interact. energy: -0.397 local terms energy: -217.548906 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -709.180436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.180436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.180436 (E_RNA) where: Base-Base interactions energy: -486.508 where: short stacking energy: -230.744 Base-Backbone interact. energy: -0.111 local terms energy: -222.561344 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -64.836 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -646.841600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.841600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.841600 (E_RNA) where: Base-Base interactions energy: -446.295 where: short stacking energy: -184.694 Base-Backbone interact. energy: -0.406 local terms energy: -200.140741 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -624.190157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.190157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.190157 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -189.356 Base-Backbone interact. energy: -1.225 local terms energy: -188.182631 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -526.974827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.974827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.974827 (E_RNA) where: Base-Base interactions energy: -351.464 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.621 local terms energy: -174.889669 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -29.700 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -481.814296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.814296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.814296 (E_RNA) where: Base-Base interactions energy: -314.689 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.651 local terms energy: -166.475025 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -425.775264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.775264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.775264 (E_RNA) where: Base-Base interactions energy: -270.724 where: short stacking energy: -126.683 Base-Backbone interact. energy: 0.802 local terms energy: -155.853447 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -32.236 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -352.961555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.961555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.961555 (E_RNA) where: Base-Base interactions energy: -196.423 where: short stacking energy: -119.150 Base-Backbone interact. energy: -0.221 local terms energy: -156.317508 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -232.080066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.080066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.080066 (E_RNA) where: Base-Base interactions energy: -100.211 where: short stacking energy: -56.600 Base-Backbone interact. energy: 3.003 local terms energy: -134.872138 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: 2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -183.151354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.151354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.151354 (E_RNA) where: Base-Base interactions energy: -70.469 where: short stacking energy: -52.653 Base-Backbone interact. energy: -0.373 local terms energy: -112.309127 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -722.457540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.457540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.457540 (E_RNA) where: Base-Base interactions energy: -508.804 where: short stacking energy: -207.126 Base-Backbone interact. energy: -0.467 local terms energy: -213.186857 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -52.638 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: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -699.359328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.359328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.359328 (E_RNA) where: Base-Base interactions energy: -476.958 where: short stacking energy: -233.688 Base-Backbone interact. energy: -0.258 local terms energy: -222.142906 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -65.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -645.280712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.280712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.280712 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -183.734 Base-Backbone interact. energy: -0.314 local terms energy: -210.131670 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -638.441914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.441914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.441914 (E_RNA) where: Base-Base interactions energy: -453.485 where: short stacking energy: -188.975 Base-Backbone interact. energy: -0.879 local terms energy: -184.078326 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -46.385 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: 256 Temperature: 1.100000 Total energy: -548.404197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.404197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.404197 (E_RNA) where: Base-Base interactions energy: -370.969 where: short stacking energy: -148.789 Base-Backbone interact. energy: -1.517 local terms energy: -175.918125 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -481.116395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.116395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.116395 (E_RNA) where: Base-Base interactions energy: -321.976 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.557 local terms energy: -158.583233 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -26.616 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: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -427.456562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.456562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.456562 (E_RNA) where: Base-Base interactions energy: -260.936 where: short stacking energy: -129.169 Base-Backbone interact. energy: -0.186 local terms energy: -166.335157 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -31.242 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -341.142186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.142186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.142186 (E_RNA) where: Base-Base interactions energy: -194.948 where: short stacking energy: -98.069 Base-Backbone interact. energy: 1.373 local terms energy: -147.566818 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -17.539 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: 256 Temperature: 1.300000 Total energy: -242.806323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.806323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.806323 (E_RNA) where: Base-Base interactions energy: -123.695 where: short stacking energy: -72.013 Base-Backbone interact. energy: -0.781 local terms energy: -118.330127 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -201.439290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.439290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.439290 (E_RNA) where: Base-Base interactions energy: -94.670 where: short stacking energy: -56.056 Base-Backbone interact. energy: 3.170 local terms energy: -109.938601 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: 5.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -722.081676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.081676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.081676 (E_RNA) where: Base-Base interactions energy: -509.119 where: short stacking energy: -215.164 Base-Backbone interact. energy: -1.137 local terms energy: -211.826169 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -717.250408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.250408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.250408 (E_RNA) where: Base-Base interactions energy: -492.998 where: short stacking energy: -236.225 Base-Backbone interact. energy: -0.209 local terms energy: -224.043366 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -66.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -633.499178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.499178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.499178 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -182.674 Base-Backbone interact. energy: 0.050 local terms energy: -197.994012 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -651.549387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.549387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.549387 (E_RNA) where: Base-Base interactions energy: -451.008 where: short stacking energy: -191.834 Base-Backbone interact. energy: -0.250 local terms energy: -200.291257 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -47.212 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: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -543.328102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.328102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.328102 (E_RNA) where: Base-Base interactions energy: -374.432 where: short stacking energy: -162.366 Base-Backbone interact. energy: 1.336 local terms energy: -170.231229 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -419.285300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.285300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.285300 (E_RNA) where: Base-Base interactions energy: -245.543 where: short stacking energy: -137.974 Base-Backbone interact. energy: 0.373 local terms energy: -174.116044 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -485.320045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.320045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.320045 (E_RNA) where: Base-Base interactions energy: -308.633 where: short stacking energy: -142.791 Base-Backbone interact. energy: -0.619 local terms energy: -176.068177 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -293.074548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.074548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.074548 (E_RNA) where: Base-Base interactions energy: -160.916 where: short stacking energy: -81.798 Base-Backbone interact. energy: -0.612 local terms energy: -131.546506 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -17.292 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: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -252.275968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.275968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.275968 (E_RNA) where: Base-Base interactions energy: -130.426 where: short stacking energy: -77.311 Base-Backbone interact. energy: -0.064 local terms energy: -121.785459 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -10.737 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: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -186.691789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.691789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.691789 (E_RNA) where: Base-Base interactions energy: -71.785 where: short stacking energy: -64.389 Base-Backbone interact. energy: -0.662 local terms energy: -114.244341 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -12.067 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: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -732.861931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.861931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.861931 (E_RNA) where: Base-Base interactions energy: -498.679 where: short stacking energy: -244.400 Base-Backbone interact. energy: -0.414 local terms energy: -233.769578 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -71.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -694.085784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.085784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.085784 (E_RNA) where: Base-Base interactions energy: -490.858 where: short stacking energy: -193.215 Base-Backbone interact. energy: 0.233 local terms energy: -203.461128 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -54.558 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: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -680.051518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.051518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.051518 (E_RNA) where: Base-Base interactions energy: -474.721 where: short stacking energy: -200.700 Base-Backbone interact. energy: -0.635 local terms energy: -204.694898 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -52.670 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -602.087491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.087491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.087491 (E_RNA) where: Base-Base interactions energy: -414.596 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.242 local terms energy: -187.249286 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -43.806 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: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -569.633038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.633038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.633038 (E_RNA) where: Base-Base interactions energy: -386.667 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.795 local terms energy: -182.170712 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -40.332 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: 258 Temperature: 1.150000 Total energy: -450.954855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.954855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.954855 (E_RNA) where: Base-Base interactions energy: -288.716 where: short stacking energy: -168.707 Base-Backbone interact. energy: 1.660 local terms energy: -163.899057 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -447.699574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.699574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.699574 (E_RNA) where: Base-Base interactions energy: -308.357 where: short stacking energy: -133.450 Base-Backbone interact. energy: -1.020 local terms energy: -138.322118 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -277.033542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.033542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.033542 (E_RNA) where: Base-Base interactions energy: -148.589 where: short stacking energy: -81.317 Base-Backbone interact. energy: 1.716 local terms energy: -130.160133 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -19.699 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: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -256.472064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.472064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.472064 (E_RNA) where: Base-Base interactions energy: -141.777 where: short stacking energy: -80.250 Base-Backbone interact. energy: -0.993 local terms energy: -113.702834 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -165.788178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.788178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.788178 (E_RNA) where: Base-Base interactions energy: -47.855 where: short stacking energy: -26.245 Base-Backbone interact. energy: 3.149 local terms energy: -121.082685 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: 14.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -732.969623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.969623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.969623 (E_RNA) where: Base-Base interactions energy: -503.275 where: short stacking energy: -230.855 Base-Backbone interact. energy: -1.328 local terms energy: -228.366062 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -69.845 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: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -687.236953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.236953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.236953 (E_RNA) where: Base-Base interactions energy: -480.060 where: short stacking energy: -199.401 Base-Backbone interact. energy: -0.781 local terms energy: -206.396012 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -56.044 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: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -657.912268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.912268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.912268 (E_RNA) where: Base-Base interactions energy: -450.523 where: short stacking energy: -193.698 Base-Backbone interact. energy: -0.505 local terms energy: -206.884036 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -58.322 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -587.386107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.386107 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -167.498 Base-Backbone interact. energy: 1.125 local terms energy: -192.838662 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -40.781 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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -599.087627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.087627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.087627 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.209 local terms energy: -187.793805 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -47.691 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: 259 Temperature: 1.150000 Total energy: -443.307653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.307653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.307653 (E_RNA) where: Base-Base interactions energy: -274.654 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.828 local terms energy: -167.826000 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -351.417744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.417744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.417744 (E_RNA) where: Base-Base interactions energy: -218.273 where: short stacking energy: -89.886 Base-Backbone interact. energy: -0.709 local terms energy: -132.435879 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -12.086 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: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -261.795201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.795201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.795201 (E_RNA) where: Base-Base interactions energy: -134.648 where: short stacking energy: -79.186 Base-Backbone interact. energy: -0.371 local terms energy: -126.775663 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -200.760240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.760240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.760240 (E_RNA) where: Base-Base interactions energy: -76.648 where: short stacking energy: -73.255 Base-Backbone interact. energy: -1.057 local terms energy: -123.055271 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -24.302 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -173.061494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.061494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.061494 (E_RNA) where: Base-Base interactions energy: -68.737 where: short stacking energy: -53.919 Base-Backbone interact. energy: -0.443 local terms energy: -103.881540 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: 3.521 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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -737.249575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.249575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.249575 (E_RNA) where: Base-Base interactions energy: -514.652 where: short stacking energy: -240.546 Base-Backbone interact. energy: -0.481 local terms energy: -222.116843 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -66.146 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -699.007529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.007529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.007529 (E_RNA) where: Base-Base interactions energy: -481.067 where: short stacking energy: -182.246 Base-Backbone interact. energy: -0.363 local terms energy: -217.577276 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -659.618939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.618939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.618939 (E_RNA) where: Base-Base interactions energy: -448.812 where: short stacking energy: -201.600 Base-Backbone interact. energy: -0.318 local terms energy: -210.488524 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -54.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -582.800627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.800627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.800627 (E_RNA) where: Base-Base interactions energy: -392.486 where: short stacking energy: -159.142 Base-Backbone interact. energy: -1.328 local terms energy: -188.986026 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -597.880263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.880263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.880263 (E_RNA) where: Base-Base interactions energy: -407.498 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.917 local terms energy: -189.464928 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -42.302 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -426.237854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.237854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.237854 (E_RNA) where: Base-Base interactions energy: -263.769 where: short stacking energy: -132.078 Base-Backbone interact. energy: -0.892 local terms energy: -161.576496 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -333.645922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.645922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.645922 (E_RNA) where: Base-Base interactions energy: -180.413 where: short stacking energy: -116.992 Base-Backbone interact. energy: -1.963 local terms energy: -151.269905 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -338.534985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.534985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.534985 (E_RNA) where: Base-Base interactions energy: -206.935 where: short stacking energy: -84.098 Base-Backbone interact. energy: -0.481 local terms energy: -131.118731 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.700 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: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -217.534735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.534735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.534735 (E_RNA) where: Base-Base interactions energy: -96.319 where: short stacking energy: -85.094 Base-Backbone interact. energy: -1.847 local terms energy: -119.369040 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -8.171 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: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -182.857302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.857302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.857302 (E_RNA) where: Base-Base interactions energy: -65.233 where: short stacking energy: -64.176 Base-Backbone interact. energy: 0.834 local terms energy: -118.458084 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -11.226 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -725.316172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.316172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.316172 (E_RNA) where: Base-Base interactions energy: -498.493 where: short stacking energy: -244.360 Base-Backbone interact. energy: -0.804 local terms energy: -226.019520 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -65.641 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -681.202440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.202440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.202440 (E_RNA) where: Base-Base interactions energy: -484.115 where: short stacking energy: -219.051 Base-Backbone interact. energy: 0.525 local terms energy: -197.612353 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -644.239962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.239962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.239962 (E_RNA) where: Base-Base interactions energy: -450.991 where: short stacking energy: -194.797 Base-Backbone interact. energy: -0.595 local terms energy: -192.653789 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -46.111 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: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -631.386153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.386153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.386153 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -178.760 Base-Backbone interact. energy: -0.794 local terms energy: -202.342192 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -576.056152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.056152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.056152 (E_RNA) where: Base-Base interactions energy: -396.591 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.409 local terms energy: -179.055851 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -422.538149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.538149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.538149 (E_RNA) where: Base-Base interactions energy: -256.664 where: short stacking energy: -129.379 Base-Backbone interact. energy: 0.086 local terms energy: -165.960647 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -317.086402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.086402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.086402 (E_RNA) where: Base-Base interactions energy: -169.112 where: short stacking energy: -90.560 Base-Backbone interact. energy: 0.010 local terms energy: -147.984713 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -372.410788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.410788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.410788 (E_RNA) where: Base-Base interactions energy: -231.602 where: short stacking energy: -112.380 Base-Backbone interact. energy: -0.358 local terms energy: -140.450956 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -204.718138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.718138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.718138 (E_RNA) where: Base-Base interactions energy: -87.581 where: short stacking energy: -69.132 Base-Backbone interact. energy: -1.406 local terms energy: -115.730207 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -175.616866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.616866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.616866 (E_RNA) where: Base-Base interactions energy: -50.239 where: short stacking energy: -47.437 Base-Backbone interact. energy: 0.106 local terms energy: -125.484293 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -0.257 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -724.397072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.397072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.397072 (E_RNA) where: Base-Base interactions energy: -493.230 where: short stacking energy: -232.089 Base-Backbone interact. energy: -0.823 local terms energy: -230.344719 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -66.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -701.233554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.233554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.233554 (E_RNA) where: Base-Base interactions energy: -490.650 where: short stacking energy: -203.069 Base-Backbone interact. energy: -0.277 local terms energy: -210.306568 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -605.391214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.391214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.391214 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -166.783 Base-Backbone interact. energy: -2.213 local terms energy: -184.619776 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -655.832590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.832590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.832590 (E_RNA) where: Base-Base interactions energy: -449.651 where: short stacking energy: -198.070 Base-Backbone interact. energy: -0.013 local terms energy: -206.168441 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -55.192 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: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -616.772617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.772617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.772617 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -181.574 Base-Backbone interact. energy: -0.682 local terms energy: -196.899736 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -48.082 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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -422.677666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.677666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.677666 (E_RNA) where: Base-Base interactions energy: -248.318 where: short stacking energy: -128.910 Base-Backbone interact. energy: -0.526 local terms energy: -173.833796 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -29.794 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: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -324.187380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.187380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.187380 (E_RNA) where: Base-Base interactions energy: -192.536 where: short stacking energy: -95.437 Base-Backbone interact. energy: -1.491 local terms energy: -130.160503 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -9.016 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: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -273.155043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.155043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.155043 (E_RNA) where: Base-Base interactions energy: -143.075 where: short stacking energy: -71.398 Base-Backbone interact. energy: 0.748 local terms energy: -130.827609 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -193.283431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.283431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.283431 (E_RNA) where: Base-Base interactions energy: -65.816 where: short stacking energy: -62.403 Base-Backbone interact. energy: -0.731 local terms energy: -126.736176 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -185.399852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.399852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.399852 (E_RNA) where: Base-Base interactions energy: -57.394 where: short stacking energy: -52.876 Base-Backbone interact. energy: 0.654 local terms energy: -128.659822 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -729.459704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.459704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.459704 (E_RNA) where: Base-Base interactions energy: -495.195 where: short stacking energy: -223.632 Base-Backbone interact. energy: -1.431 local terms energy: -232.834087 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -70.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -710.448929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.448929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.448929 (E_RNA) where: Base-Base interactions energy: -491.245 where: short stacking energy: -215.747 Base-Backbone interact. energy: 1.285 local terms energy: -220.489082 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -59.130 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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -615.970391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.970391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.970391 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -180.428 Base-Backbone interact. energy: -1.321 local terms energy: -184.486046 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -656.573001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.573001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.573001 (E_RNA) where: Base-Base interactions energy: -451.989 where: short stacking energy: -201.125 Base-Backbone interact. energy: -0.967 local terms energy: -203.616487 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -590.517837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.517837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.517837 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -187.970 Base-Backbone interact. energy: -0.323 local terms energy: -164.343825 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -44.866 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -428.906922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.906922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.906922 (E_RNA) where: Base-Base interactions energy: -252.046 where: short stacking energy: -130.203 Base-Backbone interact. energy: 2.266 local terms energy: -179.126366 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -37.228 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -324.030001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.030001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.030001 (E_RNA) where: Base-Base interactions energy: -177.116 where: short stacking energy: -90.323 Base-Backbone interact. energy: 0.381 local terms energy: -147.295773 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -8.826 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: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -257.623498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.623498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.623498 (E_RNA) where: Base-Base interactions energy: -139.721 where: short stacking energy: -70.983 Base-Backbone interact. energy: 0.098 local terms energy: -118.001000 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -202.451892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.451892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.451892 (E_RNA) where: Base-Base interactions energy: -71.805 where: short stacking energy: -60.396 Base-Backbone interact. energy: -1.753 local terms energy: -128.893296 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: 2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -178.648824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.648824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.648824 (E_RNA) where: Base-Base interactions energy: -58.459 where: short stacking energy: -51.274 Base-Backbone interact. energy: 0.185 local terms energy: -120.374390 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -21.923 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: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -720.458481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.458481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.458481 (E_RNA) where: Base-Base interactions energy: -494.372 where: short stacking energy: -230.415 Base-Backbone interact. energy: -0.209 local terms energy: -225.877771 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -712.520869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.520869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.520869 (E_RNA) where: Base-Base interactions energy: -495.401 where: short stacking energy: -208.691 Base-Backbone interact. energy: 0.260 local terms energy: -217.379950 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -677.092424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.092424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.092424 (E_RNA) where: Base-Base interactions energy: -458.416 where: short stacking energy: -220.329 Base-Backbone interact. energy: -1.339 local terms energy: -217.336982 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -64.825 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: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -591.696982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.696982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696982 (E_RNA) where: Base-Base interactions energy: -401.041 where: short stacking energy: -182.971 Base-Backbone interact. energy: -0.130 local terms energy: -190.526291 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -44.229 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: 264 Temperature: 1.100000 Total energy: -580.457401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.457401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.457401 (E_RNA) where: Base-Base interactions energy: -397.567 where: short stacking energy: -156.513 Base-Backbone interact. energy: 1.713 local terms energy: -184.603035 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -432.327638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.327638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.327638 (E_RNA) where: Base-Base interactions energy: -268.654 where: short stacking energy: -118.854 Base-Backbone interact. energy: 1.224 local terms energy: -164.897250 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -347.684010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.684010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.684010 (E_RNA) where: Base-Base interactions energy: -189.884 where: short stacking energy: -103.280 Base-Backbone interact. energy: -0.310 local terms energy: -157.490051 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -17.306 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: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -277.036640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.036640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.036640 (E_RNA) where: Base-Base interactions energy: -135.144 where: short stacking energy: -87.792 Base-Backbone interact. energy: 0.037 local terms energy: -141.929302 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -20.174 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: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -198.883459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.883459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.883459 (E_RNA) where: Base-Base interactions energy: -76.671 where: short stacking energy: -71.989 Base-Backbone interact. energy: 0.595 local terms energy: -122.807591 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -173.360403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.360403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.360403 (E_RNA) where: Base-Base interactions energy: -62.469 where: short stacking energy: -43.200 Base-Backbone interact. energy: -0.849 local terms energy: -110.041588 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -16.713 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -734.325091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.325091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.325091 (E_RNA) where: Base-Base interactions energy: -506.567 where: short stacking energy: -234.947 Base-Backbone interact. energy: -0.383 local terms energy: -227.375868 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -65.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -676.289404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.289404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.289404 (E_RNA) where: Base-Base interactions energy: -462.473 where: short stacking energy: -209.267 Base-Backbone interact. energy: -0.712 local terms energy: -213.103989 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -694.134410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.134410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.134410 (E_RNA) where: Base-Base interactions energy: -497.696 where: short stacking energy: -205.420 Base-Backbone interact. energy: 0.021 local terms energy: -196.459222 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -598.807379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.807379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.807379 (E_RNA) where: Base-Base interactions energy: -404.792 where: short stacking energy: -176.670 Base-Backbone interact. energy: -0.361 local terms energy: -193.655200 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -45.660 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: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -592.896021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.896021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896021 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -163.007 Base-Backbone interact. energy: -1.011 local terms energy: -178.403389 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -421.828352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.828352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.828352 (E_RNA) where: Base-Base interactions energy: -236.740 where: short stacking energy: -120.942 Base-Backbone interact. energy: -0.189 local terms energy: -184.898981 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -301.764861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.764861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.764861 (E_RNA) where: Base-Base interactions energy: -165.602 where: short stacking energy: -94.416 Base-Backbone interact. energy: -0.505 local terms energy: -135.658213 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -223.168344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.168344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.168344 (E_RNA) where: Base-Base interactions energy: -84.053 where: short stacking energy: -73.291 Base-Backbone interact. energy: 1.859 local terms energy: -140.974823 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -29.633 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -257.276271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.276271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.276271 (E_RNA) where: Base-Base interactions energy: -139.568 where: short stacking energy: -78.438 Base-Backbone interact. energy: -0.684 local terms energy: -117.024207 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -183.974293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.974293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.974293 (E_RNA) where: Base-Base interactions energy: -73.253 where: short stacking energy: -64.939 Base-Backbone interact. energy: 0.652 local terms energy: -111.372728 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -736.279171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.279171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.279171 (E_RNA) where: Base-Base interactions energy: -502.695 where: short stacking energy: -240.912 Base-Backbone interact. energy: -1.060 local terms energy: -232.524347 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -71.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -672.389783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.389783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.389783 (E_RNA) where: Base-Base interactions energy: -460.496 where: short stacking energy: -206.797 Base-Backbone interact. energy: -1.156 local terms energy: -210.737249 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -706.250155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.250155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.250155 (E_RNA) where: Base-Base interactions energy: -504.642 where: short stacking energy: -212.364 Base-Backbone interact. energy: -2.117 local terms energy: -199.490955 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -53.154 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -609.770006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.770006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.770006 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -179.537 Base-Backbone interact. energy: -0.217 local terms energy: -187.542998 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -563.300873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.300873 (E_RNA) where: Base-Base interactions energy: -404.116 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.441 local terms energy: -158.743580 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -36.872 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: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -432.704226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.704226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.704226 (E_RNA) where: Base-Base interactions energy: -271.520 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.282 local terms energy: -160.902086 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -41.495 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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -334.301326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.301326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.301326 (E_RNA) where: Base-Base interactions energy: -185.978 where: short stacking energy: -115.979 Base-Backbone interact. energy: -0.113 local terms energy: -148.210429 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -213.358016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.358016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.358016 (E_RNA) where: Base-Base interactions energy: -97.026 where: short stacking energy: -76.470 Base-Backbone interact. energy: -1.659 local terms energy: -114.673469 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -261.813413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.813413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.813413 (E_RNA) where: Base-Base interactions energy: -145.414 where: short stacking energy: -76.300 Base-Backbone interact. energy: 3.260 local terms energy: -119.660119 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -187.749096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.749096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.749096 (E_RNA) where: Base-Base interactions energy: -71.898 where: short stacking energy: -60.373 Base-Backbone interact. energy: 1.390 local terms energy: -117.240829 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -27.339 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -729.202960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.202960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.202960 (E_RNA) where: Base-Base interactions energy: -500.644 where: short stacking energy: -232.007 Base-Backbone interact. energy: -0.902 local terms energy: -227.657198 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -706.797902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.797902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.797902 (E_RNA) where: Base-Base interactions energy: -505.257 where: short stacking energy: -212.283 Base-Backbone interact. energy: -1.659 local terms energy: -199.881553 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -54.130 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: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -667.607361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.607361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.607361 (E_RNA) where: Base-Base interactions energy: -457.397 where: short stacking energy: -211.058 Base-Backbone interact. energy: -0.500 local terms energy: -209.710505 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -630.960099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.960099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.960099 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -201.143 Base-Backbone interact. energy: -0.539 local terms energy: -199.692044 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -48.976 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: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -587.491596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.491596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.491596 (E_RNA) where: Base-Base interactions energy: -418.633 where: short stacking energy: -167.377 Base-Backbone interact. energy: 2.719 local terms energy: -171.577514 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -424.961522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.961522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.961522 (E_RNA) where: Base-Base interactions energy: -260.072 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.287 local terms energy: -164.602373 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -41.656 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: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -315.781903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.781903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.781903 (E_RNA) where: Base-Base interactions energy: -172.491 where: short stacking energy: -105.451 Base-Backbone interact. energy: 0.995 local terms energy: -144.285576 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -10.937 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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -260.107049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.107049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.107049 (E_RNA) where: Base-Base interactions energy: -127.348 where: short stacking energy: -84.009 Base-Backbone interact. energy: -0.610 local terms energy: -132.148352 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -194.908300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.908300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.908300 (E_RNA) where: Base-Base interactions energy: -79.515 where: short stacking energy: -72.307 Base-Backbone interact. energy: -0.478 local terms energy: -114.914618 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: 4.457 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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -195.367274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.367274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.367274 (E_RNA) where: Base-Base interactions energy: -87.958 where: short stacking energy: -56.676 Base-Backbone interact. energy: 0.446 local terms energy: -107.854742 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: 9.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -743.648524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.648524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.648524 (E_RNA) where: Base-Base interactions energy: -504.590 where: short stacking energy: -244.260 Base-Backbone interact. energy: -0.572 local terms energy: -238.487245 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -70.512 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: 268 Temperature: 0.950000 Total energy: -709.949465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.949465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.949465 (E_RNA) where: Base-Base interactions energy: -508.643 where: short stacking energy: -211.425 Base-Backbone interact. energy: -0.767 local terms energy: -200.539933 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -57.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -664.434842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.434842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.434842 (E_RNA) where: Base-Base interactions energy: -447.320 where: short stacking energy: -201.297 Base-Backbone interact. energy: -0.677 local terms energy: -216.437602 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -53.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -610.880738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.880738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.880738 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -194.286 Base-Backbone interact. energy: -0.422 local terms energy: -186.522286 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -46.966 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -566.313172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.313172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.313172 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.564 local terms energy: -176.542482 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -41.725 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -425.418701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.418701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.418701 (E_RNA) where: Base-Base interactions energy: -239.082 where: short stacking energy: -126.221 Base-Backbone interact. energy: -0.776 local terms energy: -185.560555 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -331.094996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.094996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.094996 (E_RNA) where: Base-Base interactions energy: -189.553 where: short stacking energy: -99.294 Base-Backbone interact. energy: -1.595 local terms energy: -139.946699 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -10.799 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: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -294.625471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.625471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.625471 (E_RNA) where: Base-Base interactions energy: -155.687 where: short stacking energy: -90.879 Base-Backbone interact. energy: 0.226 local terms energy: -139.164360 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -205.681788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.681788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.681788 (E_RNA) where: Base-Base interactions energy: -87.349 where: short stacking energy: -72.025 Base-Backbone interact. energy: -1.628 local terms energy: -116.704597 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -16.902 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: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -175.586751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.586751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.586751 (E_RNA) where: Base-Base interactions energy: -59.724 where: short stacking energy: -47.772 Base-Backbone interact. energy: -0.631 local terms energy: -115.231238 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -729.873765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.873765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.873765 (E_RNA) where: Base-Base interactions energy: -488.713 where: short stacking energy: -235.122 Base-Backbone interact. energy: -0.150 local terms energy: -241.010744 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -71.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -709.197885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.197885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.197885 (E_RNA) where: Base-Base interactions energy: -496.361 where: short stacking energy: -217.769 Base-Backbone interact. energy: -1.172 local terms energy: -211.664683 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -52.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -674.151477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.151477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.151477 (E_RNA) where: Base-Base interactions energy: -472.306 where: short stacking energy: -191.571 Base-Backbone interact. energy: -2.352 local terms energy: -199.492856 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -52.196 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: 269 Temperature: 1.050000 Total energy: -601.640025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.640025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640025 (E_RNA) where: Base-Base interactions energy: -409.813 where: short stacking energy: -175.497 Base-Backbone interact. energy: -1.183 local terms energy: -190.644221 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -585.723085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.723085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723085 (E_RNA) where: Base-Base interactions energy: -393.017 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.632 local terms energy: -192.074255 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -437.965577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.965577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.965577 (E_RNA) where: Base-Base interactions energy: -249.383 where: short stacking energy: -133.608 Base-Backbone interact. energy: -0.197 local terms energy: -188.385175 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -39.485 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: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -316.332994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.332994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.332994 (E_RNA) where: Base-Base interactions energy: -176.554 where: short stacking energy: -93.373 Base-Backbone interact. energy: -0.889 local terms energy: -138.889904 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -9.129 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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -289.721699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.721699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.721699 (E_RNA) where: Base-Base interactions energy: -153.195 where: short stacking energy: -91.061 Base-Backbone interact. energy: -0.716 local terms energy: -135.810608 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -17.976 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: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -223.956894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.956894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.956894 (E_RNA) where: Base-Base interactions energy: -87.784 where: short stacking energy: -74.413 Base-Backbone interact. energy: 1.713 local terms energy: -137.886289 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -15.823 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -177.073321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.073321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.073321 (E_RNA) where: Base-Base interactions energy: -70.250 where: short stacking energy: -58.867 Base-Backbone interact. energy: 0.093 local terms energy: -106.915715 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -12.997 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -751.937188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.937188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.937188 (E_RNA) where: Base-Base interactions energy: -504.946 where: short stacking energy: -245.693 Base-Backbone interact. energy: -0.174 local terms energy: -246.817248 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -71.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -713.846649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.846649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.846649 (E_RNA) where: Base-Base interactions energy: -499.329 where: short stacking energy: -214.492 Base-Backbone interact. energy: 0.686 local terms energy: -215.204195 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -57.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -671.641084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.641084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.641084 (E_RNA) where: Base-Base interactions energy: -458.923 where: short stacking energy: -207.225 Base-Backbone interact. energy: -0.252 local terms energy: -212.466620 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -53.483 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: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -606.894133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894133 (E_RNA) where: Base-Base interactions energy: -409.141 where: short stacking energy: -185.859 Base-Backbone interact. energy: -0.306 local terms energy: -197.447052 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -584.759590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.759590 (E_RNA) where: Base-Base interactions energy: -409.068 where: short stacking energy: -160.548 Base-Backbone interact. energy: -1.152 local terms energy: -174.539633 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -443.833010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.833010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.833010 (E_RNA) where: Base-Base interactions energy: -273.457 where: short stacking energy: -132.707 Base-Backbone interact. energy: -0.948 local terms energy: -169.427728 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -357.115187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.115187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.115187 (E_RNA) where: Base-Base interactions energy: -212.593 where: short stacking energy: -100.402 Base-Backbone interact. energy: -0.081 local terms energy: -144.441346 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -25.422 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: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -281.470297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.470297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.470297 (E_RNA) where: Base-Base interactions energy: -144.810 where: short stacking energy: -83.280 Base-Backbone interact. energy: -0.692 local terms energy: -135.967545 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -7.918 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: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -203.528540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.528540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.528540 (E_RNA) where: Base-Base interactions energy: -79.178 where: short stacking energy: -75.523 Base-Backbone interact. energy: -0.738 local terms energy: -123.612288 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -23.675 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -181.844945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.844945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.844945 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -65.617 Base-Backbone interact. energy: 0.336 local terms energy: -112.127005 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -738.970141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.970141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.970141 (E_RNA) where: Base-Base interactions energy: -508.930 where: short stacking energy: -240.719 Base-Backbone interact. energy: -0.204 local terms energy: -229.835850 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -73.202 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: 271 Temperature: 0.950000 Total energy: -720.205814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.205814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.205814 (E_RNA) where: Base-Base interactions energy: -508.472 where: short stacking energy: -196.414 Base-Backbone interact. energy: -0.018 local terms energy: -211.715450 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -54.711 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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -664.472341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.472341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.472341 (E_RNA) where: Base-Base interactions energy: -457.904 where: short stacking energy: -211.047 Base-Backbone interact. energy: -0.086 local terms energy: -206.482236 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -57.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -588.100505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100505 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -154.186 Base-Backbone interact. energy: -1.742 local terms energy: -190.658857 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -603.058788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.058788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.058788 (E_RNA) where: Base-Base interactions energy: -408.632 where: short stacking energy: -184.222 Base-Backbone interact. energy: -0.136 local terms energy: -194.290768 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -414.694571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.694571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.694571 (E_RNA) where: Base-Base interactions energy: -248.316 where: short stacking energy: -127.356 Base-Backbone interact. energy: -0.984 local terms energy: -165.394581 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -345.748189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.748189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.748189 (E_RNA) where: Base-Base interactions energy: -216.556 where: short stacking energy: -108.239 Base-Backbone interact. energy: -0.026 local terms energy: -129.165577 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -266.203587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.203587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.203587 (E_RNA) where: Base-Base interactions energy: -136.250 where: short stacking energy: -71.340 Base-Backbone interact. energy: -0.490 local terms energy: -129.462916 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -9.993 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -195.018122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.018122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.018122 (E_RNA) where: Base-Base interactions energy: -78.125 where: short stacking energy: -66.374 Base-Backbone interact. energy: -1.310 local terms energy: -115.582780 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -1.237 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: 271 Temperature: 1.350000 Total energy: -212.151478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.151478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.151478 (E_RNA) where: Base-Base interactions energy: -96.350 where: short stacking energy: -78.190 Base-Backbone interact. energy: -1.186 local terms energy: -114.615170 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -3.449 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: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -730.856486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.856486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.856486 (E_RNA) where: Base-Base interactions energy: -499.693 where: short stacking energy: -226.962 Base-Backbone interact. energy: -0.179 local terms energy: -230.984614 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -65.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -704.787998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.787998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.787998 (E_RNA) where: Base-Base interactions energy: -485.563 where: short stacking energy: -201.716 Base-Backbone interact. energy: -1.862 local terms energy: -217.362755 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -52.724 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -585.836958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.836958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.836958 (E_RNA) where: Base-Base interactions energy: -398.841 where: short stacking energy: -170.726 Base-Backbone interact. energy: -1.188 local terms energy: -185.808386 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -42.195 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: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -652.381445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.381445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.381445 (E_RNA) where: Base-Base interactions energy: -447.522 where: short stacking energy: -203.439 Base-Backbone interact. energy: -0.256 local terms energy: -204.603448 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -53.137 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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -592.305712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.305712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305712 (E_RNA) where: Base-Base interactions energy: -421.840 where: short stacking energy: -175.019 Base-Backbone interact. energy: 0.471 local terms energy: -170.936202 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -427.790814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.790814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.790814 (E_RNA) where: Base-Base interactions energy: -261.920 where: short stacking energy: -138.809 Base-Backbone interact. energy: 0.132 local terms energy: -166.002575 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -354.143328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.143328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.143328 (E_RNA) where: Base-Base interactions energy: -197.572 where: short stacking energy: -100.428 Base-Backbone interact. energy: -0.033 local terms energy: -156.538339 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -18.928 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -292.642204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.642204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.642204 (E_RNA) where: Base-Base interactions energy: -140.840 where: short stacking energy: -102.441 Base-Backbone interact. energy: 0.680 local terms energy: -152.482160 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -182.928375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.928375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.928375 (E_RNA) where: Base-Base interactions energy: -62.257 where: short stacking energy: -55.705 Base-Backbone interact. energy: 1.921 local terms energy: -122.592706 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -186.519700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.519700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.519700 (E_RNA) where: Base-Base interactions energy: -63.399 where: short stacking energy: -41.246 Base-Backbone interact. energy: 0.528 local terms energy: -123.648512 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: 3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -723.102970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.102970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.102970 (E_RNA) where: Base-Base interactions energy: -484.672 where: short stacking energy: -215.279 Base-Backbone interact. energy: -0.386 local terms energy: -238.045457 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -62.537 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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -718.044111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.044111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.044111 (E_RNA) where: Base-Base interactions energy: -514.286 where: short stacking energy: -205.214 Base-Backbone interact. energy: -0.616 local terms energy: -203.142164 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -55.996 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: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -597.227580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.227580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.227580 (E_RNA) where: Base-Base interactions energy: -404.494 where: short stacking energy: -163.116 Base-Backbone interact. energy: -1.180 local terms energy: -191.553083 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -642.737130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.737130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.737130 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -198.663 Base-Backbone interact. energy: 1.200 local terms energy: -206.025287 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -596.689046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.689046 (E_RNA) where: Base-Base interactions energy: -407.448 where: short stacking energy: -164.029 Base-Backbone interact. energy: 0.121 local terms energy: -189.362039 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -42.438 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: 273 Temperature: 1.150000 Total energy: -436.656101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.656101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.656101 (E_RNA) where: Base-Base interactions energy: -253.451 where: short stacking energy: -139.531 Base-Backbone interact. energy: 0.367 local terms energy: -183.572178 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -349.587752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.587752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.587752 (E_RNA) where: Base-Base interactions energy: -203.958 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.496 local terms energy: -145.133061 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -282.761559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.761559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.761559 (E_RNA) where: Base-Base interactions energy: -155.716 where: short stacking energy: -83.657 Base-Backbone interact. energy: -0.116 local terms energy: -126.930384 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: 0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -200.569097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.569097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.569097 (E_RNA) where: Base-Base interactions energy: -80.912 where: short stacking energy: -78.987 Base-Backbone interact. energy: -0.470 local terms energy: -119.187679 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -13.030 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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -187.032215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.032215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.032215 (E_RNA) where: Base-Base interactions energy: -85.022 where: short stacking energy: -69.663 Base-Backbone interact. energy: -0.467 local terms energy: -101.543234 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: 1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -708.309723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.309723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.309723 (E_RNA) where: Base-Base interactions energy: -502.885 where: short stacking energy: -202.145 Base-Backbone interact. energy: -1.705 local terms energy: -203.719969 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -713.947366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.947366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.947366 (E_RNA) where: Base-Base interactions energy: -483.059 where: short stacking energy: -223.594 Base-Backbone interact. energy: -0.632 local terms energy: -230.255752 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -65.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -661.182463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.182463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.182463 (E_RNA) where: Base-Base interactions energy: -454.480 where: short stacking energy: -208.030 Base-Backbone interact. energy: -0.081 local terms energy: -206.621539 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -55.771 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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -581.839525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.839525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.839525 (E_RNA) where: Base-Base interactions energy: -388.933 where: short stacking energy: -164.246 Base-Backbone interact. energy: 1.960 local terms energy: -194.866845 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -624.960578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.960578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.960578 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -174.873 Base-Backbone interact. energy: -0.670 local terms energy: -199.717963 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -414.471161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.471161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.471161 (E_RNA) where: Base-Base interactions energy: -240.389 where: short stacking energy: -121.596 Base-Backbone interact. energy: -1.460 local terms energy: -172.622554 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -326.098603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.098603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.098603 (E_RNA) where: Base-Base interactions energy: -180.427 where: short stacking energy: -120.875 Base-Backbone interact. energy: -1.112 local terms energy: -144.558973 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -23.666 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: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -339.975710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.975710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.975710 (E_RNA) where: Base-Base interactions energy: -199.635 where: short stacking energy: -96.009 Base-Backbone interact. energy: 0.469 local terms energy: -140.809773 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -204.317367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.317367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.317367 (E_RNA) where: Base-Base interactions energy: -92.436 where: short stacking energy: -55.514 Base-Backbone interact. energy: 1.190 local terms energy: -113.071739 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: 3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -175.927092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.927092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.927092 (E_RNA) where: Base-Base interactions energy: -59.059 where: short stacking energy: -56.183 Base-Backbone interact. energy: 1.130 local terms energy: -117.997970 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: 1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -707.006260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.006260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.006260 (E_RNA) where: Base-Base interactions energy: -488.435 where: short stacking energy: -196.070 Base-Backbone interact. energy: 0.014 local terms energy: -218.585456 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -717.376441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.376441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.376441 (E_RNA) where: Base-Base interactions energy: -493.008 where: short stacking energy: -219.019 Base-Backbone interact. energy: -0.808 local terms energy: -223.560204 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -65.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -664.225277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.225277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.225277 (E_RNA) where: Base-Base interactions energy: -446.695 where: short stacking energy: -210.332 Base-Backbone interact. energy: -0.303 local terms energy: -217.226487 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -60.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -623.402477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.402477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.402477 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -185.041 Base-Backbone interact. energy: -1.367 local terms energy: -186.061432 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -47.742 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: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -565.515473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.515473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.515473 (E_RNA) where: Base-Base interactions energy: -379.437 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.913 local terms energy: -185.166225 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -39.717 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: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -415.006307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.006307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.006307 (E_RNA) where: Base-Base interactions energy: -248.277 where: short stacking energy: -129.043 Base-Backbone interact. energy: -0.126 local terms energy: -166.603237 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -313.415364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.415364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.415364 (E_RNA) where: Base-Base interactions energy: -164.826 where: short stacking energy: -93.256 Base-Backbone interact. energy: -0.123 local terms energy: -148.466228 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -324.612184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.612184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.612184 (E_RNA) where: Base-Base interactions energy: -208.007 where: short stacking energy: -91.668 Base-Backbone interact. energy: -0.443 local terms energy: -116.161717 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -20.141 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: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -245.974632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.974632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.974632 (E_RNA) where: Base-Base interactions energy: -120.187 where: short stacking energy: -60.876 Base-Backbone interact. energy: -0.377 local terms energy: -125.411081 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -167.808145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.808145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.808145 (E_RNA) where: Base-Base interactions energy: -44.432 where: short stacking energy: -35.350 Base-Backbone interact. energy: -0.849 local terms energy: -122.527607 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -3.699 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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -729.056342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.056342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.056342 (E_RNA) where: Base-Base interactions energy: -488.062 where: short stacking energy: -225.717 Base-Backbone interact. energy: -0.591 local terms energy: -240.402833 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -69.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -700.744790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.744790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.744790 (E_RNA) where: Base-Base interactions energy: -492.199 where: short stacking energy: -209.878 Base-Backbone interact. energy: -0.722 local terms energy: -207.823048 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -653.303333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.303333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.303333 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -199.397 Base-Backbone interact. energy: -0.046 local terms energy: -210.651019 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -51.712 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: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -619.925379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.925379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.925379 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.838 local terms energy: -193.064156 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -39.897 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: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -572.868938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.868938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.868938 (E_RNA) where: Base-Base interactions energy: -402.212 where: short stacking energy: -148.350 Base-Backbone interact. energy: -1.936 local terms energy: -168.720478 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -425.321075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.321075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.321075 (E_RNA) where: Base-Base interactions energy: -256.672 where: short stacking energy: -123.835 Base-Backbone interact. energy: -0.880 local terms energy: -167.768861 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -28.983 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: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -385.790774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.790774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.790774 (E_RNA) where: Base-Base interactions energy: -218.570 where: short stacking energy: -94.778 Base-Backbone interact. energy: 1.147 local terms energy: -168.367620 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -25.279 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -282.909891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.909891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.909891 (E_RNA) where: Base-Base interactions energy: -148.745 where: short stacking energy: -73.786 Base-Backbone interact. energy: -0.340 local terms energy: -133.825696 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -15.603 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -256.665035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.665035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.665035 (E_RNA) where: Base-Base interactions energy: -134.196 where: short stacking energy: -74.070 Base-Backbone interact. energy: -1.734 local terms energy: -120.734731 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -15.739 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -174.746138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.746138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.746138 (E_RNA) where: Base-Base interactions energy: -69.287 where: short stacking energy: -55.345 Base-Backbone interact. energy: 1.890 local terms energy: -107.348303 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: 10.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -728.002066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.002066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.002066 (E_RNA) where: Base-Base interactions energy: -487.196 where: short stacking energy: -229.404 Base-Backbone interact. energy: -0.924 local terms energy: -239.882091 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -73.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -700.992513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.992513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.992513 (E_RNA) where: Base-Base interactions energy: -486.435 where: short stacking energy: -212.656 Base-Backbone interact. energy: -0.067 local terms energy: -214.489677 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -58.462 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: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -656.574275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.574275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.574275 (E_RNA) where: Base-Base interactions energy: -448.489 where: short stacking energy: -201.525 Base-Backbone interact. energy: -0.112 local terms energy: -207.973064 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -54.425 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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -620.794344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.794344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.794344 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -180.693 Base-Backbone interact. energy: -1.584 local terms energy: -201.310357 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -585.025177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.025177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.025177 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.615 local terms energy: -169.004755 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -37.240 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: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -448.725121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.725121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.725121 (E_RNA) where: Base-Base interactions energy: -266.535 where: short stacking energy: -138.744 Base-Backbone interact. energy: 1.070 local terms energy: -183.259266 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -372.305426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.305426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.305426 (E_RNA) where: Base-Base interactions energy: -219.086 where: short stacking energy: -111.558 Base-Backbone interact. energy: -0.613 local terms energy: -152.606230 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -20.595 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: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -264.903057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.903057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.903057 (E_RNA) where: Base-Base interactions energy: -123.571 where: short stacking energy: -70.581 Base-Backbone interact. energy: -0.327 local terms energy: -141.004987 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -248.772413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.772413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.772413 (E_RNA) where: Base-Base interactions energy: -120.385 where: short stacking energy: -79.944 Base-Backbone interact. energy: -0.312 local terms energy: -128.075285 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -26.668 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -213.905027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.905027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.905027 (E_RNA) where: Base-Base interactions energy: -85.379 where: short stacking energy: -56.650 Base-Backbone interact. energy: -0.864 local terms energy: -127.662241 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -737.759327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.759327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.759327 (E_RNA) where: Base-Base interactions energy: -497.611 where: short stacking energy: -246.639 Base-Backbone interact. energy: -0.019 local terms energy: -240.129926 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -70.713 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: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -706.065585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.065585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.065585 (E_RNA) where: Base-Base interactions energy: -493.963 where: short stacking energy: -218.222 Base-Backbone interact. energy: -0.600 local terms energy: -211.502785 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -54.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -654.161571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.161571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.161571 (E_RNA) where: Base-Base interactions energy: -451.764 where: short stacking energy: -200.464 Base-Backbone interact. energy: 2.658 local terms energy: -205.056221 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -53.700 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: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -635.807854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.807854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.807854 (E_RNA) where: Base-Base interactions energy: -442.223 where: short stacking energy: -182.742 Base-Backbone interact. energy: -1.017 local terms energy: -192.567987 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -52.675 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: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -578.625880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.625880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.625880 (E_RNA) where: Base-Base interactions energy: -417.709 where: short stacking energy: -166.052 Base-Backbone interact. energy: 2.579 local terms energy: -163.496543 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -39.512 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: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -429.079152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.079152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.079152 (E_RNA) where: Base-Base interactions energy: -261.144 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.181 local terms energy: -167.754100 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -389.029136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.029136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.029136 (E_RNA) where: Base-Base interactions energy: -225.944 where: short stacking energy: -116.199 Base-Backbone interact. energy: -0.994 local terms energy: -162.091635 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -261.486416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.486416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.486416 (E_RNA) where: Base-Base interactions energy: -133.772 where: short stacking energy: -83.773 Base-Backbone interact. energy: -0.418 local terms energy: -127.296337 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -190.546913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.546913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.546913 (E_RNA) where: Base-Base interactions energy: -58.450 where: short stacking energy: -58.450 Base-Backbone interact. energy: -0.308 local terms energy: -131.789141 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -219.594726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.594726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.594726 (E_RNA) where: Base-Base interactions energy: -83.328 where: short stacking energy: -51.320 Base-Backbone interact. energy: -1.397 local terms energy: -134.869791 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -730.152102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.152102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.152102 (E_RNA) where: Base-Base interactions energy: -498.039 where: short stacking energy: -235.155 Base-Backbone interact. energy: -0.681 local terms energy: -231.432168 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -64.265 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: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -713.820915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.820915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.820915 (E_RNA) where: Base-Base interactions energy: -504.574 where: short stacking energy: -214.242 Base-Backbone interact. energy: 0.315 local terms energy: -209.561728 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -55.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -666.920287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.920287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.920287 (E_RNA) where: Base-Base interactions energy: -460.397 where: short stacking energy: -203.509 Base-Backbone interact. energy: -0.602 local terms energy: -205.921509 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -52.893 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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -626.272623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.272623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.272623 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.657 local terms energy: -203.330999 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -55.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -584.172447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172447 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.991 local terms energy: -175.720797 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -34.305 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: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -423.998175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.998175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.998175 (E_RNA) where: Base-Base interactions energy: -257.735 where: short stacking energy: -113.987 Base-Backbone interact. energy: -0.394 local terms energy: -165.868742 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -23.480 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -467.140911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.140911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.140911 (E_RNA) where: Base-Base interactions energy: -315.014 where: short stacking energy: -137.901 Base-Backbone interact. energy: -1.122 local terms energy: -151.005201 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -261.377606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.377606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.377606 (E_RNA) where: Base-Base interactions energy: -140.200 where: short stacking energy: -85.193 Base-Backbone interact. energy: -0.333 local terms energy: -120.845297 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -18.589 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: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -195.485517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.485517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.485517 (E_RNA) where: Base-Base interactions energy: -81.299 where: short stacking energy: -72.252 Base-Backbone interact. energy: -0.505 local terms energy: -113.681830 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: 3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -186.286891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.286891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.286891 (E_RNA) where: Base-Base interactions energy: -47.816 where: short stacking energy: -43.752 Base-Backbone interact. energy: -0.298 local terms energy: -138.173394 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -15.979 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: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -731.378545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.378545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.378545 (E_RNA) where: Base-Base interactions energy: -506.252 where: short stacking energy: -205.318 Base-Backbone interact. energy: 0.225 local terms energy: -225.351094 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -55.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -721.839098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.839098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.839098 (E_RNA) where: Base-Base interactions energy: -499.444 where: short stacking energy: -241.914 Base-Backbone interact. energy: -0.225 local terms energy: -222.170562 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -64.223 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: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -659.849300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.849300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.849300 (E_RNA) where: Base-Base interactions energy: -449.887 where: short stacking energy: -208.366 Base-Backbone interact. energy: -0.129 local terms energy: -209.833328 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -60.553 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: 280 Temperature: 1.050000 Total energy: -624.497769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.497769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.497769 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -176.486 Base-Backbone interact. energy: -2.322 local terms energy: -198.979921 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -578.107792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.107792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.107792 (E_RNA) where: Base-Base interactions energy: -391.261 where: short stacking energy: -163.251 Base-Backbone interact. energy: -2.436 local terms energy: -184.410441 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -39.366 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -463.784008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.784008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.784008 (E_RNA) where: Base-Base interactions energy: -302.078 where: short stacking energy: -135.490 Base-Backbone interact. energy: -0.552 local terms energy: -161.153840 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -466.493942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.493942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.493942 (E_RNA) where: Base-Base interactions energy: -292.872 where: short stacking energy: -130.279 Base-Backbone interact. energy: 0.040 local terms energy: -173.661673 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -278.324122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.324122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.324122 (E_RNA) where: Base-Base interactions energy: -140.142 where: short stacking energy: -98.306 Base-Backbone interact. energy: -0.201 local terms energy: -137.981782 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -197.005235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.005235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.005235 (E_RNA) where: Base-Base interactions energy: -65.902 where: short stacking energy: -58.487 Base-Backbone interact. energy: 1.511 local terms energy: -132.614195 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -181.479829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.479829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.479829 (E_RNA) where: Base-Base interactions energy: -58.820 where: short stacking energy: -50.900 Base-Backbone interact. energy: 0.113 local terms energy: -122.772800 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: 0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -720.662281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.662281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.662281 (E_RNA) where: Base-Base interactions energy: -520.579 where: short stacking energy: -207.792 Base-Backbone interact. energy: -0.341 local terms energy: -199.742851 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -53.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -721.136955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.136955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.136955 (E_RNA) where: Base-Base interactions energy: -489.287 where: short stacking energy: -230.041 Base-Backbone interact. energy: -0.034 local terms energy: -231.815579 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -664.776286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.776286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.776286 (E_RNA) where: Base-Base interactions energy: -441.712 where: short stacking energy: -207.641 Base-Backbone interact. energy: -0.179 local terms energy: -222.885068 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -60.526 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -622.693805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.693805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.693805 (E_RNA) where: Base-Base interactions energy: -428.334 where: short stacking energy: -181.418 Base-Backbone interact. energy: -0.026 local terms energy: -194.333363 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -47.003 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: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -603.445214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.445214 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -174.252 Base-Backbone interact. energy: -1.941 local terms energy: -188.665266 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -44.690 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: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -471.179531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.179531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.179531 (E_RNA) where: Base-Base interactions energy: -295.371 where: short stacking energy: -127.666 Base-Backbone interact. energy: -1.155 local terms energy: -174.653307 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -41.696 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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -467.599260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.599260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.599260 (E_RNA) where: Base-Base interactions energy: -291.737 where: short stacking energy: -129.169 Base-Backbone interact. energy: 0.228 local terms energy: -176.089927 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -265.509950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.509950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.509950 (E_RNA) where: Base-Base interactions energy: -132.713 where: short stacking energy: -86.421 Base-Backbone interact. energy: 1.892 local terms energy: -134.689267 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -17.332 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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -187.024392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.024392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.024392 (E_RNA) where: Base-Base interactions energy: -67.651 where: short stacking energy: -66.925 Base-Backbone interact. energy: -0.484 local terms energy: -118.889470 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: 2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -220.905213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.905213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.905213 (E_RNA) where: Base-Base interactions energy: -93.894 where: short stacking energy: -53.886 Base-Backbone interact. energy: -1.771 local terms energy: -125.240236 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -723.047819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.047819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.047819 (E_RNA) where: Base-Base interactions energy: -512.244 where: short stacking energy: -202.170 Base-Backbone interact. energy: 0.813 local terms energy: -211.617420 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -57.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -721.492476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.492476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.492476 (E_RNA) where: Base-Base interactions energy: -499.430 where: short stacking energy: -230.831 Base-Backbone interact. energy: -0.495 local terms energy: -221.567174 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -63.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -657.561831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.561831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.561831 (E_RNA) where: Base-Base interactions energy: -450.547 where: short stacking energy: -194.843 Base-Backbone interact. energy: -0.436 local terms energy: -206.578535 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -615.513187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.513187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.513187 (E_RNA) where: Base-Base interactions energy: -436.916 where: short stacking energy: -187.564 Base-Backbone interact. energy: -1.606 local terms energy: -176.991134 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -46.779 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -606.600880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.600880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.600880 (E_RNA) where: Base-Base interactions energy: -402.447 where: short stacking energy: -163.727 Base-Backbone interact. energy: -1.419 local terms energy: -202.735130 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -47.579 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: 282 Temperature: 1.150000 Total energy: -465.136467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.136467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.136467 (E_RNA) where: Base-Base interactions energy: -315.214 where: short stacking energy: -134.334 Base-Backbone interact. energy: -0.448 local terms energy: -149.474677 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -430.476525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.476525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.476525 (E_RNA) where: Base-Base interactions energy: -269.583 where: short stacking energy: -106.654 Base-Backbone interact. energy: -0.456 local terms energy: -160.438103 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -24.408 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: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -262.752203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.752203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.752203 (E_RNA) where: Base-Base interactions energy: -126.200 where: short stacking energy: -79.926 Base-Backbone interact. energy: -1.035 local terms energy: -135.517049 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -186.753645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.753645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.753645 (E_RNA) where: Base-Base interactions energy: -64.319 where: short stacking energy: -43.268 Base-Backbone interact. energy: -0.119 local terms energy: -122.316073 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: 1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -183.316061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.316061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.316061 (E_RNA) where: Base-Base interactions energy: -70.373 where: short stacking energy: -50.181 Base-Backbone interact. energy: 3.316 local terms energy: -116.259413 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -713.578172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.578172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.578172 (E_RNA) where: Base-Base interactions energy: -502.144 where: short stacking energy: -200.058 Base-Backbone interact. energy: -0.859 local terms energy: -210.575075 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -52.093 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -709.497160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.497160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.497160 (E_RNA) where: Base-Base interactions energy: -490.789 where: short stacking energy: -229.946 Base-Backbone interact. energy: -0.738 local terms energy: -217.969650 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -67.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -675.980379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.980379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.980379 (E_RNA) where: Base-Base interactions energy: -462.359 where: short stacking energy: -208.224 Base-Backbone interact. energy: -0.714 local terms energy: -212.907967 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -61.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -628.441640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.441640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.441640 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -174.500 Base-Backbone interact. energy: 0.896 local terms energy: -191.163908 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -48.068 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: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -589.114066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.114066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.114066 (E_RNA) where: Base-Base interactions energy: -410.051 where: short stacking energy: -167.136 Base-Backbone interact. energy: -1.151 local terms energy: -177.911475 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -496.129677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.129677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.129677 (E_RNA) where: Base-Base interactions energy: -321.940 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.968 local terms energy: -173.220969 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -447.129251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.129251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.129251 (E_RNA) where: Base-Base interactions energy: -301.152 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.917 local terms energy: -145.060926 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -26.514 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -277.033169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.033169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.033169 (E_RNA) where: Base-Base interactions energy: -137.628 where: short stacking energy: -84.725 Base-Backbone interact. energy: -0.481 local terms energy: -138.924414 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -15.486 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: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -188.240113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.240113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.240113 (E_RNA) where: Base-Base interactions energy: -73.513 where: short stacking energy: -45.715 Base-Backbone interact. energy: -1.338 local terms energy: -113.389277 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: 2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -181.021599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.021599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.021599 (E_RNA) where: Base-Base interactions energy: -74.382 where: short stacking energy: -51.355 Base-Backbone interact. energy: 0.166 local terms energy: -106.805850 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: 13.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -709.034348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.034348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.034348 (E_RNA) where: Base-Base interactions energy: -490.237 where: short stacking energy: -207.993 Base-Backbone interact. energy: -0.344 local terms energy: -218.453186 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -55.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -729.844957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.844957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.844957 (E_RNA) where: Base-Base interactions energy: -490.998 where: short stacking energy: -226.294 Base-Backbone interact. energy: -0.785 local terms energy: -238.062365 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -70.879 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: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -671.205235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.205235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.205235 (E_RNA) where: Base-Base interactions energy: -454.628 where: short stacking energy: -201.045 Base-Backbone interact. energy: -0.133 local terms energy: -216.444382 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -53.972 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -635.339842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.339842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.339842 (E_RNA) where: Base-Base interactions energy: -432.193 where: short stacking energy: -189.240 Base-Backbone interact. energy: -3.294 local terms energy: -199.853119 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -584.640750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.640750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.640750 (E_RNA) where: Base-Base interactions energy: -397.363 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.972 local terms energy: -186.305874 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -533.583048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.583048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.583048 (E_RNA) where: Base-Base interactions energy: -331.380 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.146 local terms energy: -202.057078 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -462.699244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.699244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.699244 (E_RNA) where: Base-Base interactions energy: -283.646 where: short stacking energy: -118.005 Base-Backbone interact. energy: -0.800 local terms energy: -178.252706 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -269.274636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.274636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.274636 (E_RNA) where: Base-Base interactions energy: -129.695 where: short stacking energy: -79.374 Base-Backbone interact. energy: -0.205 local terms energy: -139.374072 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -216.470891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.470891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.470891 (E_RNA) where: Base-Base interactions energy: -87.661 where: short stacking energy: -82.736 Base-Backbone interact. energy: 0.612 local terms energy: -129.422753 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -183.457553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.457553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.457553 (E_RNA) where: Base-Base interactions energy: -83.852 where: short stacking energy: -74.561 Base-Backbone interact. energy: 1.116 local terms energy: -100.722159 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -712.712701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.712701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.712701 (E_RNA) where: Base-Base interactions energy: -492.908 where: short stacking energy: -213.050 Base-Backbone interact. energy: -0.904 local terms energy: -218.900299 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -63.585 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -673.582776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.582776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.582776 (E_RNA) where: Base-Base interactions energy: -451.238 where: short stacking energy: -206.521 Base-Backbone interact. energy: -0.024 local terms energy: -222.320722 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -701.332556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.332556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.332556 (E_RNA) where: Base-Base interactions energy: -478.789 where: short stacking energy: -217.581 Base-Backbone interact. energy: -0.447 local terms energy: -222.095836 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -61.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -607.929198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.929198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.929198 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -182.319 Base-Backbone interact. energy: 1.056 local terms energy: -170.379241 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -37.912 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: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -604.487692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.487692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.487692 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -189.981 Base-Backbone interact. energy: 2.293 local terms energy: -184.806203 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -42.482 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: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -534.026817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.026817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.026817 (E_RNA) where: Base-Base interactions energy: -344.165 where: short stacking energy: -162.133 Base-Backbone interact. energy: -1.019 local terms energy: -188.843055 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -471.264157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.264157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.264157 (E_RNA) where: Base-Base interactions energy: -298.083 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.491 local terms energy: -172.690123 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -259.567660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.567660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.567660 (E_RNA) where: Base-Base interactions energy: -119.518 where: short stacking energy: -71.646 Base-Backbone interact. energy: -1.087 local terms energy: -138.962792 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -5.591 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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -204.866040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.866040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.866040 (E_RNA) where: Base-Base interactions energy: -82.936 where: short stacking energy: -58.166 Base-Backbone interact. energy: -0.334 local terms energy: -121.596384 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -17.594 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -181.874801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.874801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.874801 (E_RNA) where: Base-Base interactions energy: -61.924 where: short stacking energy: -56.168 Base-Backbone interact. energy: -0.134 local terms energy: -119.816716 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -710.264126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.264126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.264126 (E_RNA) where: Base-Base interactions energy: -507.523 where: short stacking energy: -212.899 Base-Backbone interact. energy: 2.330 local terms energy: -205.070432 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -679.277777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.277777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.277777 (E_RNA) where: Base-Base interactions energy: -466.480 where: short stacking energy: -215.547 Base-Backbone interact. energy: -0.107 local terms energy: -212.691418 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -59.880 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: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -695.575557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.575557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.575557 (E_RNA) where: Base-Base interactions energy: -488.001 where: short stacking energy: -223.970 Base-Backbone interact. energy: -0.777 local terms energy: -206.797681 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -62.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -619.626143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.626143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.626143 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -182.814 Base-Backbone interact. energy: -1.048 local terms energy: -189.290403 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -588.875833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.875833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.875833 (E_RNA) where: Base-Base interactions energy: -409.514 where: short stacking energy: -146.621 Base-Backbone interact. energy: 1.761 local terms energy: -181.122266 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -539.776825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.776825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.776825 (E_RNA) where: Base-Base interactions energy: -355.451 where: short stacking energy: -177.753 Base-Backbone interact. energy: -0.570 local terms energy: -183.755582 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -46.998 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: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -471.101717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.101717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.101717 (E_RNA) where: Base-Base interactions energy: -306.924 where: short stacking energy: -154.455 Base-Backbone interact. energy: 0.500 local terms energy: -164.677837 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -39.419 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: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -276.088591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.088591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.088591 (E_RNA) where: Base-Base interactions energy: -131.994 where: short stacking energy: -82.370 Base-Backbone interact. energy: 1.261 local terms energy: -145.355404 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -197.359236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.359236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.359236 (E_RNA) where: Base-Base interactions energy: -77.986 where: short stacking energy: -63.206 Base-Backbone interact. energy: 1.162 local terms energy: -120.534830 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.621 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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -178.593596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.593596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.593596 (E_RNA) where: Base-Base interactions energy: -67.813 where: short stacking energy: -58.704 Base-Backbone interact. energy: 3.057 local terms energy: -113.838341 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -3.144 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: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -722.784993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.784993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.784993 (E_RNA) where: Base-Base interactions energy: -517.962 where: short stacking energy: -208.348 Base-Backbone interact. energy: -2.208 local terms energy: -202.614542 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -717.157520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.157520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.157520 (E_RNA) where: Base-Base interactions energy: -490.812 where: short stacking energy: -221.652 Base-Backbone interact. energy: -0.485 local terms energy: -225.861231 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -68.031 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: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -666.636460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.636460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.636460 (E_RNA) where: Base-Base interactions energy: -459.685 where: short stacking energy: -208.891 Base-Backbone interact. energy: 0.912 local terms energy: -207.863203 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -618.593105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.593105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.593105 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -178.317 Base-Backbone interact. energy: -0.659 local terms energy: -182.119383 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -595.064205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.064205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.064205 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -184.027 Base-Backbone interact. energy: 0.405 local terms energy: -162.845169 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -537.492262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.492262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.492262 (E_RNA) where: Base-Base interactions energy: -351.490 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.301 local terms energy: -185.701787 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -471.707991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.707991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.707991 (E_RNA) where: Base-Base interactions energy: -309.573 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.705 local terms energy: -161.429664 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -28.808 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: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -213.231472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.231472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.231472 (E_RNA) where: Base-Base interactions energy: -76.796 where: short stacking energy: -71.037 Base-Backbone interact. energy: 1.196 local terms energy: -137.631393 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -26.663 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -251.773976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.773976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.773976 (E_RNA) where: Base-Base interactions energy: -127.238 where: short stacking energy: -78.687 Base-Backbone interact. energy: 0.418 local terms energy: -124.953775 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -19.389 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: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -177.239390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.239390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.239390 (E_RNA) where: Base-Base interactions energy: -68.083 where: short stacking energy: -48.116 Base-Backbone interact. energy: 0.488 local terms energy: -109.644925 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: 5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -725.244223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.244223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.244223 (E_RNA) where: Base-Base interactions energy: -510.173 where: short stacking energy: -217.369 Base-Backbone interact. energy: -1.614 local terms energy: -213.457372 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -59.308 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -712.630770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.630770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.630770 (E_RNA) where: Base-Base interactions energy: -479.707 where: short stacking energy: -222.913 Base-Backbone interact. energy: -0.527 local terms energy: -232.396343 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -664.785855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.785855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.785855 (E_RNA) where: Base-Base interactions energy: -462.713 where: short stacking energy: -207.021 Base-Backbone interact. energy: -0.051 local terms energy: -202.021980 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -632.506643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.506643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.506643 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.403 local terms energy: -193.994189 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -45.581 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -598.397956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.397956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.397956 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -179.292 Base-Backbone interact. energy: -2.268 local terms energy: -173.489744 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -40.951 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: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -551.489684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.489684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.489684 (E_RNA) where: Base-Base interactions energy: -354.389 where: short stacking energy: -174.496 Base-Backbone interact. energy: -0.109 local terms energy: -196.992082 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -468.663913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.663913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.663913 (E_RNA) where: Base-Base interactions energy: -307.178 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.904 local terms energy: -160.582504 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -216.409842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.409842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.409842 (E_RNA) where: Base-Base interactions energy: -87.119 where: short stacking energy: -77.434 Base-Backbone interact. energy: -0.703 local terms energy: -128.588195 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -277.504149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.504149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.504149 (E_RNA) where: Base-Base interactions energy: -145.509 where: short stacking energy: -100.104 Base-Backbone interact. energy: 0.340 local terms energy: -132.335359 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -189.709123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.709123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.709123 (E_RNA) where: Base-Base interactions energy: -84.910 where: short stacking energy: -66.147 Base-Backbone interact. energy: -0.416 local terms energy: -104.383452 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -16.859 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: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -721.556127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.556127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.556127 (E_RNA) where: Base-Base interactions energy: -501.569 where: short stacking energy: -210.121 Base-Backbone interact. energy: -0.752 local terms energy: -219.234958 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -721.076281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.076281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.076281 (E_RNA) where: Base-Base interactions energy: -500.030 where: short stacking energy: -227.446 Base-Backbone interact. energy: -2.117 local terms energy: -218.929676 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -60.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -657.937226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.937226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.937226 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -199.107 Base-Backbone interact. energy: -0.218 local terms energy: -216.900445 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -54.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -623.069340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.069340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.069340 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -181.761 Base-Backbone interact. energy: -1.019 local terms energy: -191.592982 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -43.395 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -593.520055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.520055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.520055 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.834 local terms energy: -172.685920 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -552.636983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.636983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.636983 (E_RNA) where: Base-Base interactions energy: -362.506 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.392 local terms energy: -189.738625 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -466.367440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.367440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.367440 (E_RNA) where: Base-Base interactions energy: -295.351 where: short stacking energy: -147.129 Base-Backbone interact. energy: 1.832 local terms energy: -172.848183 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -34.746 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -266.768904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.768904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.768904 (E_RNA) where: Base-Base interactions energy: -124.138 where: short stacking energy: -66.277 Base-Backbone interact. energy: -1.342 local terms energy: -141.288480 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -188.791755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.791755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.791755 (E_RNA) where: Base-Base interactions energy: -63.802 where: short stacking energy: -61.364 Base-Backbone interact. energy: 0.649 local terms energy: -125.638553 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -8.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -183.599682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.599682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.599682 (E_RNA) where: Base-Base interactions energy: -69.158 where: short stacking energy: -60.045 Base-Backbone interact. energy: 0.245 local terms energy: -114.685868 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: 5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -737.195430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.195430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.195430 (E_RNA) where: Base-Base interactions energy: -515.574 where: short stacking energy: -217.501 Base-Backbone interact. energy: 1.255 local terms energy: -222.876793 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -707.167991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.167991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.167991 (E_RNA) where: Base-Base interactions energy: -489.814 where: short stacking energy: -239.554 Base-Backbone interact. energy: -0.637 local terms energy: -216.717349 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -654.314683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.314683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.314683 (E_RNA) where: Base-Base interactions energy: -452.673 where: short stacking energy: -204.400 Base-Backbone interact. energy: -0.132 local terms energy: -201.508989 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -612.368054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.368054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.368054 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -181.282 Base-Backbone interact. energy: -0.281 local terms energy: -202.711733 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -48.102 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -595.408548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.408548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.408548 (E_RNA) where: Base-Base interactions energy: -395.176 where: short stacking energy: -192.706 Base-Backbone interact. energy: 0.084 local terms energy: -200.316643 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -59.765 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -579.448173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.448173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.448173 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -156.553 Base-Backbone interact. energy: 0.103 local terms energy: -186.343502 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -455.891293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.891293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.891293 (E_RNA) where: Base-Base interactions energy: -292.844 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.245 local terms energy: -162.801526 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -37.918 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: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -305.888646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.888646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.888646 (E_RNA) where: Base-Base interactions energy: -160.241 where: short stacking energy: -93.174 Base-Backbone interact. energy: -0.585 local terms energy: -145.062341 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -186.539284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.539284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.539284 (E_RNA) where: Base-Base interactions energy: -65.305 where: short stacking energy: -60.222 Base-Backbone interact. energy: -0.057 local terms energy: -121.176944 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -1.459 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: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -174.704364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.704364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.704364 (E_RNA) where: Base-Base interactions energy: -57.811 where: short stacking energy: -55.529 Base-Backbone interact. energy: -0.001 local terms energy: -116.892547 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -16.104 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: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -728.246459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.246459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.246459 (E_RNA) where: Base-Base interactions energy: -524.370 where: short stacking energy: -212.186 Base-Backbone interact. energy: 1.927 local terms energy: -205.803550 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -721.706291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.706291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.706291 (E_RNA) where: Base-Base interactions energy: -508.464 where: short stacking energy: -245.950 Base-Backbone interact. energy: -0.016 local terms energy: -213.226624 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -70.063 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: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -645.042945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.042945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.042945 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -196.958 Base-Backbone interact. energy: -1.489 local terms energy: -204.615966 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -54.130 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -617.098124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.098124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.098124 (E_RNA) where: Base-Base interactions energy: -438.321 where: short stacking energy: -175.077 Base-Backbone interact. energy: -1.407 local terms energy: -177.370184 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -562.767460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.767460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.767460 (E_RNA) where: Base-Base interactions energy: -366.630 where: short stacking energy: -173.453 Base-Backbone interact. energy: 1.896 local terms energy: -198.033087 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -563.305654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.305654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.305654 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -168.189 Base-Backbone interact. energy: 2.324 local terms energy: -165.385207 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -450.709894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.709894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.709894 (E_RNA) where: Base-Base interactions energy: -302.168 where: short stacking energy: -134.979 Base-Backbone interact. energy: 2.754 local terms energy: -151.295667 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -332.377986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.377986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.377986 (E_RNA) where: Base-Base interactions energy: -186.305 where: short stacking energy: -108.842 Base-Backbone interact. energy: -0.345 local terms energy: -145.728267 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -201.078298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.078298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.078298 (E_RNA) where: Base-Base interactions energy: -72.587 where: short stacking energy: -63.528 Base-Backbone interact. energy: 0.003 local terms energy: -128.494627 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -12.350 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: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -180.618633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.618633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.618633 (E_RNA) where: Base-Base interactions energy: -70.616 where: short stacking energy: -64.334 Base-Backbone interact. energy: 2.250 local terms energy: -112.252316 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: 7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -732.056684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.056684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.056684 (E_RNA) where: Base-Base interactions energy: -507.175 where: short stacking energy: -248.230 Base-Backbone interact. energy: -0.380 local terms energy: -224.501394 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -712.717344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.717344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.717344 (E_RNA) where: Base-Base interactions energy: -504.773 where: short stacking energy: -205.068 Base-Backbone interact. energy: -0.130 local terms energy: -207.814325 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -58.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -621.068772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.068772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.068772 (E_RNA) where: Base-Base interactions energy: -438.951 where: short stacking energy: -201.991 Base-Backbone interact. energy: -0.389 local terms energy: -181.728879 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -636.375766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.375766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.375766 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -194.502 Base-Backbone interact. energy: -0.073 local terms energy: -209.010258 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -48.547 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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -578.663744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.663744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.663744 (E_RNA) where: Base-Base interactions energy: -405.326 where: short stacking energy: -177.446 Base-Backbone interact. energy: -1.750 local terms energy: -171.587514 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -38.312 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: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -566.913004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.913004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.913004 (E_RNA) where: Base-Base interactions energy: -389.087 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.714 local terms energy: -177.112394 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -446.175005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.175005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.175005 (E_RNA) where: Base-Base interactions energy: -296.602 where: short stacking energy: -128.558 Base-Backbone interact. energy: -0.686 local terms energy: -148.886938 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -32.430 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: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -300.374809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.374809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.374809 (E_RNA) where: Base-Base interactions energy: -158.691 where: short stacking energy: -76.143 Base-Backbone interact. energy: -0.784 local terms energy: -140.900210 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -219.156725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.156725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.156725 (E_RNA) where: Base-Base interactions energy: -85.805 where: short stacking energy: -67.209 Base-Backbone interact. energy: -1.017 local terms energy: -132.334155 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -2.944 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: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -187.934316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.934316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.934316 (E_RNA) where: Base-Base interactions energy: -70.391 where: short stacking energy: -67.717 Base-Backbone interact. energy: -0.526 local terms energy: -117.017194 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -1.168 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: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -712.660240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.660240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.660240 (E_RNA) where: Base-Base interactions energy: -484.545 where: short stacking energy: -227.648 Base-Backbone interact. energy: -0.597 local terms energy: -227.518219 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -62.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -703.220245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.220245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.220245 (E_RNA) where: Base-Base interactions energy: -495.671 where: short stacking energy: -206.279 Base-Backbone interact. energy: 1.887 local terms energy: -209.436420 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -637.106997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.106997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.106997 (E_RNA) where: Base-Base interactions energy: -440.751 where: short stacking energy: -189.690 Base-Backbone interact. energy: 0.528 local terms energy: -196.884007 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -653.020651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.020651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.020651 (E_RNA) where: Base-Base interactions energy: -450.097 where: short stacking energy: -202.116 Base-Backbone interact. energy: 1.222 local terms energy: -204.145466 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -544.618888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.618888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.618888 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -162.300 Base-Backbone interact. energy: 0.688 local terms energy: -186.684528 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -45.417 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: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -523.646067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.646067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.646067 (E_RNA) where: Base-Base interactions energy: -332.830 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.394 local terms energy: -190.422229 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -398.318485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.318485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.318485 (E_RNA) where: Base-Base interactions energy: -244.381 where: short stacking energy: -121.559 Base-Backbone interact. energy: 0.967 local terms energy: -154.903953 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -287.766571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.766571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.766571 (E_RNA) where: Base-Base interactions energy: -153.095 where: short stacking energy: -77.505 Base-Backbone interact. energy: -1.179 local terms energy: -133.492573 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -192.493632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.493632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.493632 (E_RNA) where: Base-Base interactions energy: -64.638 where: short stacking energy: -64.331 Base-Backbone interact. energy: -0.261 local terms energy: -127.594888 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -11.342 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -178.967395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.967395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.967395 (E_RNA) where: Base-Base interactions energy: -71.803 where: short stacking energy: -57.607 Base-Backbone interact. energy: 0.870 local terms energy: -108.034943 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -19.081 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: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -723.393187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.393187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.393187 (E_RNA) where: Base-Base interactions energy: -501.887 where: short stacking energy: -199.559 Base-Backbone interact. energy: 0.404 local terms energy: -221.909667 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -707.927609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.927609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.927609 (E_RNA) where: Base-Base interactions energy: -485.291 where: short stacking energy: -228.376 Base-Backbone interact. energy: -0.259 local terms energy: -222.378182 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -64.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -631.786850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.786850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.786850 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -193.484 Base-Backbone interact. energy: 0.532 local terms energy: -210.362477 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -616.913012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.913012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.913012 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -180.444 Base-Backbone interact. energy: -0.658 local terms energy: -191.716271 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -536.788272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.788272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.788272 (E_RNA) where: Base-Base interactions energy: -357.887 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.579 local terms energy: -178.322629 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -531.665784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.665784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.665784 (E_RNA) where: Base-Base interactions energy: -357.762 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.776 local terms energy: -173.128285 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -395.548687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.548687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.548687 (E_RNA) where: Base-Base interactions energy: -246.015 where: short stacking energy: -128.912 Base-Backbone interact. energy: -0.730 local terms energy: -148.803563 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -272.423515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.423515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.423515 (E_RNA) where: Base-Base interactions energy: -132.171 where: short stacking energy: -74.266 Base-Backbone interact. energy: 0.257 local terms energy: -140.509840 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -188.795399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.795399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.795399 (E_RNA) where: Base-Base interactions energy: -70.755 where: short stacking energy: -64.235 Base-Backbone interact. energy: 2.335 local terms energy: -120.375187 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -175.080048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.080048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.080048 (E_RNA) where: Base-Base interactions energy: -55.326 where: short stacking energy: -49.674 Base-Backbone interact. energy: 4.221 local terms energy: -123.975275 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: 4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -717.392669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.392669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.392669 (E_RNA) where: Base-Base interactions energy: -494.054 where: short stacking energy: -217.535 Base-Backbone interact. energy: -0.458 local terms energy: -222.880333 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -59.896 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -695.139325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.139325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.139325 (E_RNA) where: Base-Base interactions energy: -475.253 where: short stacking energy: -221.808 Base-Backbone interact. energy: -0.478 local terms energy: -219.408471 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -64.083 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: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -637.521566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.521566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.521566 (E_RNA) where: Base-Base interactions energy: -450.274 where: short stacking energy: -204.541 Base-Backbone interact. energy: -0.044 local terms energy: -187.204020 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -45.807 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: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -615.259338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.259338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.259338 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -163.782 Base-Backbone interact. energy: -1.281 local terms energy: -183.169170 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -534.465929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.465929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.465929 (E_RNA) where: Base-Base interactions energy: -350.652 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.178 local terms energy: -183.636261 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -42.158 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: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -512.295199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.295199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.295199 (E_RNA) where: Base-Base interactions energy: -330.080 where: short stacking energy: -143.522 Base-Backbone interact. energy: -0.874 local terms energy: -181.341067 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -370.623301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.623301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.623301 (E_RNA) where: Base-Base interactions energy: -213.279 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.396 local terms energy: -156.948034 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -256.948472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.948472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.948472 (E_RNA) where: Base-Base interactions energy: -101.635 where: short stacking energy: -59.364 Base-Backbone interact. energy: 0.722 local terms energy: -156.034916 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -207.718572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.718572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.718572 (E_RNA) where: Base-Base interactions energy: -94.691 where: short stacking energy: -66.785 Base-Backbone interact. energy: 0.248 local terms energy: -113.275326 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: 3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -175.800401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.800401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.800401 (E_RNA) where: Base-Base interactions energy: -62.800 where: short stacking energy: -54.776 Base-Backbone interact. energy: -1.120 local terms energy: -111.880254 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: 4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -715.671643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.671643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.671643 (E_RNA) where: Base-Base interactions energy: -482.578 where: short stacking energy: -224.574 Base-Backbone interact. energy: -0.918 local terms energy: -232.175927 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -67.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -713.429345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.429345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.429345 (E_RNA) where: Base-Base interactions energy: -515.106 where: short stacking energy: -205.985 Base-Backbone interact. energy: -0.226 local terms energy: -198.097580 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -59.866 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: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -667.270859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.270859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.270859 (E_RNA) where: Base-Base interactions energy: -463.227 where: short stacking energy: -204.382 Base-Backbone interact. energy: -0.371 local terms energy: -203.672587 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -51.174 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: 296 Temperature: 1.050000 Total energy: -618.713355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.713355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.713355 (E_RNA) where: Base-Base interactions energy: -429.033 where: short stacking energy: -175.244 Base-Backbone interact. energy: -0.666 local terms energy: -189.014083 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -47.661 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -532.453640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.453640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.453640 (E_RNA) where: Base-Base interactions energy: -339.523 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.857 local terms energy: -192.073587 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -501.060241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.060241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.060241 (E_RNA) where: Base-Base interactions energy: -331.365 where: short stacking energy: -148.134 Base-Backbone interact. energy: -1.070 local terms energy: -168.625699 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -29.868 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: 296 Temperature: 1.200000 Total energy: -330.340827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.340827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.340827 (E_RNA) where: Base-Base interactions energy: -179.789 where: short stacking energy: -94.983 Base-Backbone interact. energy: 4.328 local terms energy: -154.879159 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -17.191 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -284.384999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.384999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.384999 (E_RNA) where: Base-Base interactions energy: -145.779 where: short stacking energy: -86.725 Base-Backbone interact. energy: -0.483 local terms energy: -138.122937 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -20.652 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -196.945366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.945366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.945366 (E_RNA) where: Base-Base interactions energy: -73.817 where: short stacking energy: -63.148 Base-Backbone interact. energy: 3.048 local terms energy: -126.175830 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: 6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -181.288898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.288898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.288898 (E_RNA) where: Base-Base interactions energy: -55.423 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.026 local terms energy: -125.839990 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -19.918 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -719.827591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.827591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.827591 (E_RNA) where: Base-Base interactions energy: -494.569 where: short stacking energy: -220.179 Base-Backbone interact. energy: -0.288 local terms energy: -224.970888 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -64.328 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: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -702.679613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.679613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.679613 (E_RNA) where: Base-Base interactions energy: -491.230 where: short stacking energy: -201.095 Base-Backbone interact. energy: 3.344 local terms energy: -214.794328 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -646.795124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.795124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.795124 (E_RNA) where: Base-Base interactions energy: -441.698 where: short stacking energy: -202.407 Base-Backbone interact. energy: -0.154 local terms energy: -204.943453 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -609.599280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.599280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.599280 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.270 local terms energy: -190.345619 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -548.198655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.198655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.198655 (E_RNA) where: Base-Base interactions energy: -354.799 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.354 local terms energy: -193.044977 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -518.766088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.766088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.766088 (E_RNA) where: Base-Base interactions energy: -344.887 where: short stacking energy: -158.988 Base-Backbone interact. energy: -2.870 local terms energy: -171.009013 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -335.957589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.957589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.957589 (E_RNA) where: Base-Base interactions energy: -182.325 where: short stacking energy: -111.409 Base-Backbone interact. energy: -0.614 local terms energy: -153.019235 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -18.117 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: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -254.373970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.373970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.373970 (E_RNA) where: Base-Base interactions energy: -124.315 where: short stacking energy: -83.908 Base-Backbone interact. energy: 0.036 local terms energy: -130.094646 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -2.810 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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -183.902655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.902655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.902655 (E_RNA) where: Base-Base interactions energy: -65.061 where: short stacking energy: -59.758 Base-Backbone interact. energy: -0.274 local terms energy: -118.567077 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -5.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -195.833455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.833455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.833455 (E_RNA) where: Base-Base interactions energy: -79.161 where: short stacking energy: -76.138 Base-Backbone interact. energy: -0.511 local terms energy: -116.162357 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -9.056 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: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -732.639002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.639002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.639002 (E_RNA) where: Base-Base interactions energy: -517.514 where: short stacking energy: -213.491 Base-Backbone interact. energy: -1.064 local terms energy: -214.061838 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -55.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -709.321285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.321285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.321285 (E_RNA) where: Base-Base interactions energy: -484.173 where: short stacking energy: -223.973 Base-Backbone interact. energy: -0.126 local terms energy: -225.022530 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -66.267 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -657.449629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.449629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.449629 (E_RNA) where: Base-Base interactions energy: -446.292 where: short stacking energy: -196.296 Base-Backbone interact. energy: -0.350 local terms energy: -210.807201 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -640.448042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.448042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.448042 (E_RNA) where: Base-Base interactions energy: -444.186 where: short stacking energy: -182.263 Base-Backbone interact. energy: -0.572 local terms energy: -195.690389 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -544.539696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.539696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.539696 (E_RNA) where: Base-Base interactions energy: -359.923 where: short stacking energy: -162.309 Base-Backbone interact. energy: 0.470 local terms energy: -185.086757 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -506.358173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.358173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.358173 (E_RNA) where: Base-Base interactions energy: -336.015 where: short stacking energy: -131.984 Base-Backbone interact. energy: -0.485 local terms energy: -169.858602 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -333.737225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.737225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.737225 (E_RNA) where: Base-Base interactions energy: -196.586 where: short stacking energy: -98.784 Base-Backbone interact. energy: -1.120 local terms energy: -136.031233 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.522 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -277.017975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.017975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.017975 (E_RNA) where: Base-Base interactions energy: -156.963 where: short stacking energy: -91.643 Base-Backbone interact. energy: -1.110 local terms energy: -118.944921 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -200.270259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.270259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.270259 (E_RNA) where: Base-Base interactions energy: -68.695 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.913 local terms energy: -130.662485 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: 3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -177.976836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.976836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.976836 (E_RNA) where: Base-Base interactions energy: -60.150 where: short stacking energy: -57.051 Base-Backbone interact. energy: -0.451 local terms energy: -117.376382 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: 2.228 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: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -724.914496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.914496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.914496 (E_RNA) where: Base-Base interactions energy: -515.245 where: short stacking energy: -201.896 Base-Backbone interact. energy: -1.166 local terms energy: -208.503181 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -718.715604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.715604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.715604 (E_RNA) where: Base-Base interactions energy: -481.814 where: short stacking energy: -225.036 Base-Backbone interact. energy: -1.408 local terms energy: -235.493763 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -67.487 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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -652.892058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.892058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.892058 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -194.007 Base-Backbone interact. energy: 0.422 local terms energy: -217.249565 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -624.007951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.007951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.007951 (E_RNA) where: Base-Base interactions energy: -436.233 where: short stacking energy: -180.495 Base-Backbone interact. energy: -1.134 local terms energy: -186.640838 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -44.815 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -560.068431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.068431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.068431 (E_RNA) where: Base-Base interactions energy: -376.280 where: short stacking energy: -183.138 Base-Backbone interact. energy: -0.007 local terms energy: -183.781502 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -482.712962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.712962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.712962 (E_RNA) where: Base-Base interactions energy: -330.417 where: short stacking energy: -131.210 Base-Backbone interact. energy: -1.365 local terms energy: -150.930492 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -325.716101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.716101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.716101 (E_RNA) where: Base-Base interactions energy: -181.790 where: short stacking energy: -96.299 Base-Backbone interact. energy: -0.189 local terms energy: -143.737047 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -266.903825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.903825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.903825 (E_RNA) where: Base-Base interactions energy: -127.186 where: short stacking energy: -76.856 Base-Backbone interact. energy: -0.691 local terms energy: -139.027439 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -13.705 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: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -199.490125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.490125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.490125 (E_RNA) where: Base-Base interactions energy: -70.483 where: short stacking energy: -67.740 Base-Backbone interact. energy: 0.459 local terms energy: -129.465555 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -15.189 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -176.455643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.455643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.455643 (E_RNA) where: Base-Base interactions energy: -59.304 where: short stacking energy: -54.906 Base-Backbone interact. energy: -0.340 local terms energy: -116.812244 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -8.062 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -720.953853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.953853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.953853 (E_RNA) where: Base-Base interactions energy: -508.243 where: short stacking energy: -211.823 Base-Backbone interact. energy: 1.628 local terms energy: -214.339514 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -710.882489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.882489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.882489 (E_RNA) where: Base-Base interactions energy: -487.960 where: short stacking energy: -227.709 Base-Backbone interact. energy: -0.578 local terms energy: -222.344940 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -627.708553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.708553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.708553 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -172.498 Base-Backbone interact. energy: 1.640 local terms energy: -194.236511 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -638.087829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.087829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.087829 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -195.309 Base-Backbone interact. energy: -0.534 local terms energy: -214.072549 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -549.779075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.779075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.779075 (E_RNA) where: Base-Base interactions energy: -368.512 where: short stacking energy: -171.328 Base-Backbone interact. energy: -1.273 local terms energy: -179.994084 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -47.790 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: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -542.091259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.091259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.091259 (E_RNA) where: Base-Base interactions energy: -357.449 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.231 local terms energy: -184.411135 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -287.809274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.809274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.809274 (E_RNA) where: Base-Base interactions energy: -148.223 where: short stacking energy: -98.335 Base-Backbone interact. energy: 0.104 local terms energy: -139.690444 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -14.369 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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -262.783247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.783247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.783247 (E_RNA) where: Base-Base interactions energy: -148.299 where: short stacking energy: -84.897 Base-Backbone interact. energy: -0.674 local terms energy: -113.810437 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -19.388 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: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -202.774445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.774445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.774445 (E_RNA) where: Base-Base interactions energy: -82.600 where: short stacking energy: -49.115 Base-Backbone interact. energy: 0.360 local terms energy: -120.534012 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: 8.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -222.973276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.973276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.973276 (E_RNA) where: Base-Base interactions energy: -94.139 where: short stacking energy: -59.370 Base-Backbone interact. energy: -0.344 local terms energy: -128.490102 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: 1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -726.126694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.126694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.126694 (E_RNA) where: Base-Base interactions energy: -512.849 where: short stacking energy: -212.715 Base-Backbone interact. energy: -0.174 local terms energy: -213.103296 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -53.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -715.261492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.261492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.261492 (E_RNA) where: Base-Base interactions energy: -492.847 where: short stacking energy: -240.950 Base-Backbone interact. energy: -0.436 local terms energy: -221.978783 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -68.454 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: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -634.387468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.387468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.387468 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -175.271 Base-Backbone interact. energy: -1.714 local terms energy: -202.236466 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -652.843166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.843166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.843166 (E_RNA) where: Base-Base interactions energy: -448.842 where: short stacking energy: -211.510 Base-Backbone interact. energy: -0.140 local terms energy: -203.860650 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -54.067 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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -548.883533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.883533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.883533 (E_RNA) where: Base-Base interactions energy: -375.836 where: short stacking energy: -169.794 Base-Backbone interact. energy: -1.041 local terms energy: -172.006913 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -522.796308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.796308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.796308 (E_RNA) where: Base-Base interactions energy: -342.321 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.408 local terms energy: -180.067346 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -352.216238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.216238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.216238 (E_RNA) where: Base-Base interactions energy: -211.456 where: short stacking energy: -109.053 Base-Backbone interact. energy: 0.068 local terms energy: -140.828698 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -26.193 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: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -270.993437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.993437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.993437 (E_RNA) where: Base-Base interactions energy: -138.693 where: short stacking energy: -79.620 Base-Backbone interact. energy: 1.480 local terms energy: -133.779839 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -11.794 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: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -198.158105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.158105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.158105 (E_RNA) where: Base-Base interactions energy: -70.752 where: short stacking energy: -70.752 Base-Backbone interact. energy: -0.713 local terms energy: -126.692486 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -221.945456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.945456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.945456 (E_RNA) where: Base-Base interactions energy: -106.463 where: short stacking energy: -61.938 Base-Backbone interact. energy: 1.294 local terms energy: -116.776370 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -742.132216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.132216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.132216 (E_RNA) where: Base-Base interactions energy: -502.053 where: short stacking energy: -235.175 Base-Backbone interact. energy: -0.976 local terms energy: -239.103305 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -701.271967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.271967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.271967 (E_RNA) where: Base-Base interactions energy: -491.710 where: short stacking energy: -211.043 Base-Backbone interact. energy: 1.203 local terms energy: -210.764781 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -658.618637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.618637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.618637 (E_RNA) where: Base-Base interactions energy: -457.339 where: short stacking energy: -204.763 Base-Backbone interact. energy: -0.266 local terms energy: -201.014132 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -632.853862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.853862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.853862 (E_RNA) where: Base-Base interactions energy: -436.816 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.299 local terms energy: -195.738761 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -554.560659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.560659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.560659 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -164.905 Base-Backbone interact. energy: -1.486 local terms energy: -189.803739 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -539.177480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.177480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.177480 (E_RNA) where: Base-Base interactions energy: -334.767 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.950 local terms energy: -203.460029 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -42.515 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: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -387.536213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.536213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.536213 (E_RNA) where: Base-Base interactions energy: -237.165 where: short stacking energy: -113.425 Base-Backbone interact. energy: -1.159 local terms energy: -149.212224 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -282.095924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.095924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.095924 (E_RNA) where: Base-Base interactions energy: -163.333 where: short stacking energy: -81.143 Base-Backbone interact. energy: 0.803 local terms energy: -119.565778 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -190.778619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.778619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.778619 (E_RNA) where: Base-Base interactions energy: -70.912 where: short stacking energy: -61.703 Base-Backbone interact. energy: 1.866 local terms energy: -121.732665 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -189.692910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.692910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.692910 (E_RNA) where: Base-Base interactions energy: -62.196 where: short stacking energy: -47.441 Base-Backbone interact. energy: -0.788 local terms energy: -126.709278 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: 9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -723.616504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.616504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.616504 (E_RNA) where: Base-Base interactions energy: -485.410 where: short stacking energy: -226.710 Base-Backbone interact. energy: -0.780 local terms energy: -237.425910 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -69.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -711.285295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.285295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.285295 (E_RNA) where: Base-Base interactions energy: -508.634 where: short stacking energy: -214.877 Base-Backbone interact. energy: 0.946 local terms energy: -203.596800 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -59.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -656.787311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.787311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.787311 (E_RNA) where: Base-Base interactions energy: -452.469 where: short stacking energy: -194.271 Base-Backbone interact. energy: -2.080 local terms energy: -202.238374 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -50.347 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: 303 Temperature: 1.050000 Total energy: -609.242816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.242816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.242816 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -185.151 Base-Backbone interact. energy: 0.693 local terms energy: -176.485568 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -40.553 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: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -557.861414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.861414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.861414 (E_RNA) where: Base-Base interactions energy: -378.290 where: short stacking energy: -161.511 Base-Backbone interact. energy: 0.542 local terms energy: -180.113805 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -524.431641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.431641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.431641 (E_RNA) where: Base-Base interactions energy: -356.327 where: short stacking energy: -154.954 Base-Backbone interact. energy: 0.279 local terms energy: -168.383689 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -42.672 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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -377.418702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.418702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.418702 (E_RNA) where: Base-Base interactions energy: -215.751 where: short stacking energy: -106.894 Base-Backbone interact. energy: -1.065 local terms energy: -160.602964 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -27.562 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -257.650114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.650114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.650114 (E_RNA) where: Base-Base interactions energy: -126.539 where: short stacking energy: -67.923 Base-Backbone interact. energy: 0.269 local terms energy: -131.379850 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -194.818569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.818569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.818569 (E_RNA) where: Base-Base interactions energy: -64.949 where: short stacking energy: -62.163 Base-Backbone interact. energy: -0.490 local terms energy: -129.379167 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -197.769872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.769872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.769872 (E_RNA) where: Base-Base interactions energy: -89.566 where: short stacking energy: -56.492 Base-Backbone interact. energy: -0.331 local terms energy: -107.873025 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -14.954 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: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -723.394647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.394647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.394647 (E_RNA) where: Base-Base interactions energy: -498.676 where: short stacking energy: -239.451 Base-Backbone interact. energy: -0.327 local terms energy: -224.392058 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -68.179 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: 304 Temperature: 0.950000 Total energy: -707.096063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.096063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.096063 (E_RNA) where: Base-Base interactions energy: -500.723 where: short stacking energy: -206.244 Base-Backbone interact. energy: -0.767 local terms energy: -205.606321 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -660.947016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.947016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.947016 (E_RNA) where: Base-Base interactions energy: -450.090 where: short stacking energy: -199.407 Base-Backbone interact. energy: -0.499 local terms energy: -210.357875 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -54.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -620.437137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.437137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.437137 (E_RNA) where: Base-Base interactions energy: -426.605 where: short stacking energy: -178.300 Base-Backbone interact. energy: -1.950 local terms energy: -191.882913 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -597.208562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.208562 (E_RNA) where: Base-Base interactions energy: -412.917 where: short stacking energy: -177.931 Base-Backbone interact. energy: -1.145 local terms energy: -183.145934 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -536.133528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.133528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.133528 (E_RNA) where: Base-Base interactions energy: -355.565 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.665 local terms energy: -179.903552 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -377.522200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.522200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.522200 (E_RNA) where: Base-Base interactions energy: -218.186 where: short stacking energy: -127.821 Base-Backbone interact. energy: -1.041 local terms energy: -158.295890 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -20.183 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: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -258.987373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.987373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.987373 (E_RNA) where: Base-Base interactions energy: -142.093 where: short stacking energy: -75.238 Base-Backbone interact. energy: -0.875 local terms energy: -116.019881 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -214.965008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.965008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.965008 (E_RNA) where: Base-Base interactions energy: -86.045 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.194 local terms energy: -128.726393 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -8.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -179.123600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.123600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.123600 (E_RNA) where: Base-Base interactions energy: -74.824 where: short stacking energy: -50.713 Base-Backbone interact. energy: -2.516 local terms energy: -101.783159 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: 6.979 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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -721.285851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.285851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.285851 (E_RNA) where: Base-Base interactions energy: -493.921 where: short stacking energy: -236.143 Base-Backbone interact. energy: -0.112 local terms energy: -227.251914 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -66.654 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: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -700.433873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.433873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.433873 (E_RNA) where: Base-Base interactions energy: -487.429 where: short stacking energy: -197.907 Base-Backbone interact. energy: 0.155 local terms energy: -213.160027 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -673.527279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.527279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.527279 (E_RNA) where: Base-Base interactions energy: -458.617 where: short stacking energy: -206.595 Base-Backbone interact. energy: -0.775 local terms energy: -214.135421 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -59.363 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: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -621.560410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.560410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.560410 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -179.593 Base-Backbone interact. energy: -0.477 local terms energy: -196.694430 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -45.798 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: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -618.700347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.700347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.700347 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -196.776 Base-Backbone interact. energy: 0.820 local terms energy: -196.571212 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -508.817203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.817203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.817203 (E_RNA) where: Base-Base interactions energy: -319.824 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.700 local terms energy: -188.293305 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -40.493 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: 305 Temperature: 1.200000 Total energy: -339.193394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.193394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.193394 (E_RNA) where: Base-Base interactions energy: -192.214 where: short stacking energy: -106.263 Base-Backbone interact. energy: -1.339 local terms energy: -145.640235 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -222.682497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.682497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.682497 (E_RNA) where: Base-Base interactions energy: -80.520 where: short stacking energy: -65.801 Base-Backbone interact. energy: -0.515 local terms energy: -141.647052 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -264.875207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.875207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.875207 (E_RNA) where: Base-Base interactions energy: -145.026 where: short stacking energy: -76.221 Base-Backbone interact. energy: -1.507 local terms energy: -118.342206 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -3.921 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: 305 Temperature: 1.350000 Total energy: -182.782802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.782802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.782802 (E_RNA) where: Base-Base interactions energy: -61.507 where: short stacking energy: -57.459 Base-Backbone interact. energy: 0.312 local terms energy: -121.588371 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -723.653673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.653673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.653673 (E_RNA) where: Base-Base interactions energy: -488.610 where: short stacking energy: -223.596 Base-Backbone interact. energy: -0.107 local terms energy: -234.936276 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -63.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -715.595011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.595011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.595011 (E_RNA) where: Base-Base interactions energy: -493.414 where: short stacking energy: -217.308 Base-Backbone interact. energy: 0.378 local terms energy: -222.559136 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -61.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -658.154445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.154445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.154445 (E_RNA) where: Base-Base interactions energy: -459.916 where: short stacking energy: -194.974 Base-Backbone interact. energy: 0.887 local terms energy: -199.125069 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -53.062 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: 306 Temperature: 1.050000 Total energy: -664.334615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.334615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.334615 (E_RNA) where: Base-Base interactions energy: -457.218 where: short stacking energy: -205.095 Base-Backbone interact. energy: -0.681 local terms energy: -206.436094 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -57.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -594.898871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.898871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898871 (E_RNA) where: Base-Base interactions energy: -411.314 where: short stacking energy: -176.933 Base-Backbone interact. energy: -1.241 local terms energy: -182.343996 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -483.365072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.365072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.365072 (E_RNA) where: Base-Base interactions energy: -307.935 where: short stacking energy: -133.047 Base-Backbone interact. energy: -0.589 local terms energy: -174.840448 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -327.574287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.574287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.574287 (E_RNA) where: Base-Base interactions energy: -179.940 where: short stacking energy: -91.528 Base-Backbone interact. energy: -0.404 local terms energy: -147.230932 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -214.407897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.407897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.407897 (E_RNA) where: Base-Base interactions energy: -70.225 where: short stacking energy: -67.050 Base-Backbone interact. energy: -0.845 local terms energy: -143.338022 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -17.493 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -257.165840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.165840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.165840 (E_RNA) where: Base-Base interactions energy: -131.566 where: short stacking energy: -78.671 Base-Backbone interact. energy: -0.344 local terms energy: -125.256197 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -5.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -176.725726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.725726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.725726 (E_RNA) where: Base-Base interactions energy: -69.797 where: short stacking energy: -55.979 Base-Backbone interact. energy: 1.362 local terms energy: -108.290496 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: 7.762 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: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -718.287611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.287611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.287611 (E_RNA) where: Base-Base interactions energy: -490.426 where: short stacking energy: -222.448 Base-Backbone interact. energy: -1.057 local terms energy: -226.804815 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -58.192 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -694.147875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.147875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.147875 (E_RNA) where: Base-Base interactions energy: -493.969 where: short stacking energy: -196.109 Base-Backbone interact. energy: 1.711 local terms energy: -201.890424 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -54.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -644.974329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.974329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.974329 (E_RNA) where: Base-Base interactions energy: -443.879 where: short stacking energy: -192.220 Base-Backbone interact. energy: -1.691 local terms energy: -199.404053 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -50.259 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -628.492539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.492539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.492539 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -185.199 Base-Backbone interact. energy: -0.965 local terms energy: -203.653314 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -44.990 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: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -580.351595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.351595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.351595 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.827 local terms energy: -179.963661 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -488.327881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.327881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.327881 (E_RNA) where: Base-Base interactions energy: -325.365 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.939 local terms energy: -162.023257 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -313.200604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.200604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.200604 (E_RNA) where: Base-Base interactions energy: -167.400 where: short stacking energy: -90.909 Base-Backbone interact. energy: -1.364 local terms energy: -144.436703 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -262.902786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.902786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.902786 (E_RNA) where: Base-Base interactions energy: -133.071 where: short stacking energy: -82.349 Base-Backbone interact. energy: 1.903 local terms energy: -131.734674 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.976 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: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -195.765580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.765580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.765580 (E_RNA) where: Base-Base interactions energy: -53.541 where: short stacking energy: -46.851 Base-Backbone interact. energy: -1.665 local terms energy: -140.559868 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -22.408 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: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -175.223996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.223996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.223996 (E_RNA) where: Base-Base interactions energy: -55.106 where: short stacking energy: -54.409 Base-Backbone interact. energy: -0.478 local terms energy: -119.640281 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -20.604 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: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -709.111722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.111722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.111722 (E_RNA) where: Base-Base interactions energy: -490.075 where: short stacking energy: -200.911 Base-Backbone interact. energy: 1.038 local terms energy: -220.074239 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -55.675 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: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -709.140567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.140567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.140567 (E_RNA) where: Base-Base interactions energy: -489.752 where: short stacking energy: -227.580 Base-Backbone interact. energy: -0.084 local terms energy: -219.304159 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -63.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -643.986370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.986370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.986370 (E_RNA) where: Base-Base interactions energy: -455.971 where: short stacking energy: -181.229 Base-Backbone interact. energy: -1.143 local terms energy: -186.872678 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -615.692574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.692574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.692574 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -182.421 Base-Backbone interact. energy: -1.888 local terms energy: -198.915695 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -593.352891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.352891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.352891 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -182.359 Base-Backbone interact. energy: -0.194 local terms energy: -192.626922 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -535.956545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.956545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.956545 (E_RNA) where: Base-Base interactions energy: -354.214 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.831 local terms energy: -180.911533 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -41.933 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -278.879150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.879150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.879150 (E_RNA) where: Base-Base interactions energy: -140.442 where: short stacking energy: -95.618 Base-Backbone interact. energy: -0.181 local terms energy: -138.255837 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -17.936 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: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -303.035841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.035841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.035841 (E_RNA) where: Base-Base interactions energy: -159.548 where: short stacking energy: -93.568 Base-Backbone interact. energy: -0.931 local terms energy: -142.557251 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -12.821 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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -193.813353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.813353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.813353 (E_RNA) where: Base-Base interactions energy: -57.572 where: short stacking energy: -52.740 Base-Backbone interact. energy: 0.425 local terms energy: -136.666090 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -172.750650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.750650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.750650 (E_RNA) where: Base-Base interactions energy: -53.240 where: short stacking energy: -41.602 Base-Backbone interact. energy: -0.544 local terms energy: -118.967185 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: 3.525 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: 309 Temperature: 0.900000 Total energy: -706.992519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.992519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.992519 (E_RNA) where: Base-Base interactions energy: -498.037 where: short stacking energy: -206.572 Base-Backbone interact. energy: 2.547 local terms energy: -211.503118 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -54.667 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: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -726.781527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.781527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.781527 (E_RNA) where: Base-Base interactions energy: -498.265 where: short stacking energy: -235.498 Base-Backbone interact. energy: -0.508 local terms energy: -228.008430 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -65.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -641.155967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.155967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.155967 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -193.452 Base-Backbone interact. energy: 1.188 local terms energy: -201.785166 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -51.650 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: 309 Temperature: 1.050000 Total energy: -635.337460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.337460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.337460 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -201.031 Base-Backbone interact. energy: -0.466 local terms energy: -196.597853 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -53.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -589.155628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.155628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155628 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -181.728 Base-Backbone interact. energy: 0.265 local terms energy: -187.149901 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -549.461257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.461257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.461257 (E_RNA) where: Base-Base interactions energy: -355.210 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.883 local terms energy: -193.368997 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -46.579 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: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -276.148867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.148867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.148867 (E_RNA) where: Base-Base interactions energy: -132.770 where: short stacking energy: -85.010 Base-Backbone interact. energy: 0.318 local terms energy: -143.696150 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -22.958 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -269.883249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.883249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.883249 (E_RNA) where: Base-Base interactions energy: -135.197 where: short stacking energy: -83.081 Base-Backbone interact. energy: -1.141 local terms energy: -133.545197 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -10.564 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: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -187.353648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.353648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.353648 (E_RNA) where: Base-Base interactions energy: -57.396 where: short stacking energy: -52.115 Base-Backbone interact. energy: -0.281 local terms energy: -129.677264 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: 4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -181.253320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.253320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.253320 (E_RNA) where: Base-Base interactions energy: -58.914 where: short stacking energy: -53.945 Base-Backbone interact. energy: -0.392 local terms energy: -121.947980 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -719.264025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.264025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.264025 (E_RNA) where: Base-Base interactions energy: -505.154 where: short stacking energy: -204.326 Base-Backbone interact. energy: -0.209 local terms energy: -213.901253 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -722.482136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.482136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.482136 (E_RNA) where: Base-Base interactions energy: -484.445 where: short stacking energy: -221.734 Base-Backbone interact. energy: -0.870 local terms energy: -237.166595 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -68.870 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: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -643.208904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.208904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.208904 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -179.271 Base-Backbone interact. energy: -0.493 local terms energy: -214.651512 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -51.825 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: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -645.995337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.995337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.995337 (E_RNA) where: Base-Base interactions energy: -439.621 where: short stacking energy: -189.377 Base-Backbone interact. energy: -0.567 local terms energy: -205.806753 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -591.906439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.906439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.906439 (E_RNA) where: Base-Base interactions energy: -384.464 where: short stacking energy: -174.197 Base-Backbone interact. energy: -0.128 local terms energy: -207.313900 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -538.497147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.497147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.497147 (E_RNA) where: Base-Base interactions energy: -353.371 where: short stacking energy: -165.474 Base-Backbone interact. energy: -1.122 local terms energy: -184.004681 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -44.704 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: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -277.446676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.446676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.446676 (E_RNA) where: Base-Base interactions energy: -135.511 where: short stacking energy: -87.172 Base-Backbone interact. energy: -0.192 local terms energy: -141.742839 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -19.569 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -262.492705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.492705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.492705 (E_RNA) where: Base-Base interactions energy: -136.224 where: short stacking energy: -67.652 Base-Backbone interact. energy: 1.351 local terms energy: -127.619628 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -18.354 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -212.924836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.924836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.924836 (E_RNA) where: Base-Base interactions energy: -86.843 where: short stacking energy: -67.846 Base-Backbone interact. energy: -1.068 local terms energy: -125.013732 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -12.218 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: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -172.563065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.563065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.563065 (E_RNA) where: Base-Base interactions energy: -61.073 where: short stacking energy: -54.152 Base-Backbone interact. energy: -0.480 local terms energy: -111.009895 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: 2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -712.822653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.822653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.822653 (E_RNA) where: Base-Base interactions energy: -507.842 where: short stacking energy: -202.186 Base-Backbone interact. energy: 2.061 local terms energy: -207.041392 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -713.361422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.361422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.361422 (E_RNA) where: Base-Base interactions energy: -488.249 where: short stacking energy: -235.355 Base-Backbone interact. energy: -0.199 local terms energy: -224.912955 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -629.564993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.564993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.564993 (E_RNA) where: Base-Base interactions energy: -447.497 where: short stacking energy: -187.625 Base-Backbone interact. energy: -1.083 local terms energy: -180.985219 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -46.855 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: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -654.494124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.494124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.494124 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -203.183 Base-Backbone interact. energy: -0.443 local terms energy: -213.301364 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -61.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -582.565822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.565822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.565822 (E_RNA) where: Base-Base interactions energy: -387.843 where: short stacking energy: -175.244 Base-Backbone interact. energy: -0.863 local terms energy: -193.859121 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -576.184342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.184342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.184342 (E_RNA) where: Base-Base interactions energy: -378.075 where: short stacking energy: -176.120 Base-Backbone interact. energy: -1.468 local terms energy: -196.641165 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -56.294 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: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -298.711121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.711121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.711121 (E_RNA) where: Base-Base interactions energy: -138.557 where: short stacking energy: -90.855 Base-Backbone interact. energy: 0.254 local terms energy: -160.407271 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -288.410257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.410257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.410257 (E_RNA) where: Base-Base interactions energy: -141.692 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.629 local terms energy: -146.088863 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -16.760 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: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -190.311065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.311065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.311065 (E_RNA) where: Base-Base interactions energy: -69.355 where: short stacking energy: -65.302 Base-Backbone interact. energy: -0.386 local terms energy: -120.570449 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: 0.023 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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -178.495652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.495652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.495652 (E_RNA) where: Base-Base interactions energy: -43.937 where: short stacking energy: -33.507 Base-Backbone interact. energy: -0.866 local terms energy: -133.692191 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -717.561513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.561513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.561513 (E_RNA) where: Base-Base interactions energy: -501.299 where: short stacking energy: -209.578 Base-Backbone interact. energy: -1.144 local terms energy: -215.118113 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -56.992 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: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -708.605814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.605814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.605814 (E_RNA) where: Base-Base interactions energy: -480.135 where: short stacking energy: -226.411 Base-Backbone interact. energy: -1.118 local terms energy: -227.353168 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -66.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -631.456583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.456583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.456583 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -197.212 Base-Backbone interact. energy: -0.095 local terms energy: -205.736116 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -612.645645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.645645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.645645 (E_RNA) where: Base-Base interactions energy: -415.861 where: short stacking energy: -175.983 Base-Backbone interact. energy: 0.975 local terms energy: -197.760450 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -582.450745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.450745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.450745 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -177.568 Base-Backbone interact. energy: 1.215 local terms energy: -194.146736 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -55.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -545.467844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.467844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.467844 (E_RNA) where: Base-Base interactions energy: -373.991 where: short stacking energy: -164.293 Base-Backbone interact. energy: 0.729 local terms energy: -172.205910 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -274.173590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.173590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.173590 (E_RNA) where: Base-Base interactions energy: -144.719 where: short stacking energy: -89.880 Base-Backbone interact. energy: 0.067 local terms energy: -129.522053 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -275.351844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.351844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.351844 (E_RNA) where: Base-Base interactions energy: -140.949 where: short stacking energy: -94.497 Base-Backbone interact. energy: -0.271 local terms energy: -134.131959 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -2.612 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -194.691687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.691687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.691687 (E_RNA) where: Base-Base interactions energy: -71.896 where: short stacking energy: -66.869 Base-Backbone interact. energy: -0.186 local terms energy: -122.609278 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -1.959 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: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -169.345351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.345351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.345351 (E_RNA) where: Base-Base interactions energy: -57.759 where: short stacking energy: -40.623 Base-Backbone interact. energy: -1.109 local terms energy: -110.477483 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: 8.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -730.380340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.380340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.380340 (E_RNA) where: Base-Base interactions energy: -513.389 where: short stacking energy: -217.175 Base-Backbone interact. energy: 0.941 local terms energy: -217.931731 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -60.923 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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -715.800593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.800593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.800593 (E_RNA) where: Base-Base interactions energy: -501.987 where: short stacking energy: -221.081 Base-Backbone interact. energy: -0.146 local terms energy: -213.667458 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -636.067706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.067706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.067706 (E_RNA) where: Base-Base interactions energy: -436.749 where: short stacking energy: -193.882 Base-Backbone interact. energy: -0.212 local terms energy: -199.106940 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -604.148535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148535 (E_RNA) where: Base-Base interactions energy: -403.158 where: short stacking energy: -163.099 Base-Backbone interact. energy: 0.028 local terms energy: -201.018634 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -565.625324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.625324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.625324 (E_RNA) where: Base-Base interactions energy: -365.792 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.276 local terms energy: -199.557504 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -50.104 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -574.560985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.560985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.560985 (E_RNA) where: Base-Base interactions energy: -386.369 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.769 local terms energy: -187.422173 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -265.667464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.667464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.667464 (E_RNA) where: Base-Base interactions energy: -133.329 where: short stacking energy: -87.934 Base-Backbone interact. energy: -0.608 local terms energy: -131.730354 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.369 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: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -293.564510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.564510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.564510 (E_RNA) where: Base-Base interactions energy: -141.973 where: short stacking energy: -91.964 Base-Backbone interact. energy: -1.156 local terms energy: -150.436183 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -10.578 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: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -208.678707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.678707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.678707 (E_RNA) where: Base-Base interactions energy: -83.817 where: short stacking energy: -59.485 Base-Backbone interact. energy: 4.153 local terms energy: -129.013957 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -14.847 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -169.298031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.298031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.298031 (E_RNA) where: Base-Base interactions energy: -68.811 where: short stacking energy: -54.745 Base-Backbone interact. energy: 8.635 local terms energy: -109.121372 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.912 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: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -745.596616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.596616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.596616 (E_RNA) where: Base-Base interactions energy: -505.955 where: short stacking energy: -236.829 Base-Backbone interact. energy: -0.331 local terms energy: -239.310370 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -69.028 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -706.344698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.344698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.344698 (E_RNA) where: Base-Base interactions energy: -495.350 where: short stacking energy: -203.661 Base-Backbone interact. energy: -1.020 local terms energy: -209.975097 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -661.905283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.905283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.905283 (E_RNA) where: Base-Base interactions energy: -453.808 where: short stacking energy: -199.956 Base-Backbone interact. energy: -0.311 local terms energy: -207.786283 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -58.685 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -597.851942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.851942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.851942 (E_RNA) where: Base-Base interactions energy: -422.643 where: short stacking energy: -184.278 Base-Backbone interact. energy: -2.315 local terms energy: -172.894650 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -35.613 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: 314 Temperature: 1.100000 Total energy: -596.381841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.381841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.381841 (E_RNA) where: Base-Base interactions energy: -390.410 where: short stacking energy: -173.725 Base-Backbone interact. energy: -1.176 local terms energy: -204.795401 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -54.213 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: 314 Temperature: 1.150000 Total energy: -590.546536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.546536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546536 (E_RNA) where: Base-Base interactions energy: -404.006 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.907 local terms energy: -185.633737 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -58.396 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -298.525700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.525700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.525700 (E_RNA) where: Base-Base interactions energy: -174.221 where: short stacking energy: -86.386 Base-Backbone interact. energy: -0.334 local terms energy: -123.970587 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -17.021 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: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -273.018830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.018830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.018830 (E_RNA) where: Base-Base interactions energy: -134.946 where: short stacking energy: -71.576 Base-Backbone interact. energy: -1.186 local terms energy: -136.887036 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -17.225 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: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -196.479012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.479012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.479012 (E_RNA) where: Base-Base interactions energy: -67.303 where: short stacking energy: -60.774 Base-Backbone interact. energy: -0.250 local terms energy: -128.926012 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: 4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -180.354598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.354598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.354598 (E_RNA) where: Base-Base interactions energy: -71.515 where: short stacking energy: -50.827 Base-Backbone interact. energy: -0.983 local terms energy: -107.856872 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: 2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -740.364911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.364911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.364911 (E_RNA) where: Base-Base interactions energy: -508.188 where: short stacking energy: -241.568 Base-Backbone interact. energy: 1.107 local terms energy: -233.283865 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -69.417 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: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -706.423757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.423757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.423757 (E_RNA) where: Base-Base interactions energy: -494.013 where: short stacking energy: -205.406 Base-Backbone interact. energy: -1.018 local terms energy: -211.393028 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -676.055917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.055917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.055917 (E_RNA) where: Base-Base interactions energy: -458.639 where: short stacking energy: -212.776 Base-Backbone interact. energy: -0.298 local terms energy: -217.119059 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -64.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -581.173266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.173266 (E_RNA) where: Base-Base interactions energy: -385.859 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.420 local terms energy: -194.894640 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -601.092966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.092966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.092966 (E_RNA) where: Base-Base interactions energy: -419.078 where: short stacking energy: -175.980 Base-Backbone interact. energy: -0.048 local terms energy: -181.967037 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -40.325 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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -596.162611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.162611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.162611 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -184.091 Base-Backbone interact. energy: -0.283 local terms energy: -190.509474 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -54.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -352.290933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.290933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.290933 (E_RNA) where: Base-Base interactions energy: -197.970 where: short stacking energy: -105.460 Base-Backbone interact. energy: -0.729 local terms energy: -153.592502 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -25.603 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: 315 Temperature: 1.250000 Total energy: -270.392627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.392627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.392627 (E_RNA) where: Base-Base interactions energy: -131.285 where: short stacking energy: -83.221 Base-Backbone interact. energy: -1.320 local terms energy: -137.788249 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -188.339522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.339522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.339522 (E_RNA) where: Base-Base interactions energy: -60.312 where: short stacking energy: -55.202 Base-Backbone interact. energy: -1.213 local terms energy: -126.814201 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -200.235443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.235443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.235443 (E_RNA) where: Base-Base interactions energy: -77.200 where: short stacking energy: -51.856 Base-Backbone interact. energy: -0.810 local terms energy: -122.225264 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: 1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -745.565202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.565202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.565202 (E_RNA) where: Base-Base interactions energy: -513.854 where: short stacking energy: -241.214 Base-Backbone interact. energy: -0.437 local terms energy: -231.274366 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -66.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -711.921088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.921088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.921088 (E_RNA) where: Base-Base interactions energy: -490.148 where: short stacking energy: -210.465 Base-Backbone interact. energy: -0.946 local terms energy: -220.827381 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -59.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -659.206102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.206102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.206102 (E_RNA) where: Base-Base interactions energy: -451.620 where: short stacking energy: -210.464 Base-Backbone interact. energy: -0.140 local terms energy: -207.445435 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -53.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -584.170271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.170271 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -200.031 Base-Backbone interact. energy: -0.035 local terms energy: -188.323620 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -62.127 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: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -604.089798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.089798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.089798 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -177.833 Base-Backbone interact. energy: -0.932 local terms energy: -184.735636 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -576.932735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932735 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -157.628 Base-Backbone interact. energy: 0.851 local terms energy: -184.647766 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -352.607493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.607493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.607493 (E_RNA) where: Base-Base interactions energy: -184.218 where: short stacking energy: -89.594 Base-Backbone interact. energy: -0.466 local terms energy: -167.923166 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -20.651 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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -273.364116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.364116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.364116 (E_RNA) where: Base-Base interactions energy: -154.058 where: short stacking energy: -82.947 Base-Backbone interact. energy: -0.333 local terms energy: -118.973043 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -8.756 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: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -195.678794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.678794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.678794 (E_RNA) where: Base-Base interactions energy: -68.177 where: short stacking energy: -58.466 Base-Backbone interact. energy: -0.668 local terms energy: -126.833347 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: 0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -178.988351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.988351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.988351 (E_RNA) where: Base-Base interactions energy: -46.255 where: short stacking energy: -39.474 Base-Backbone interact. energy: 1.852 local terms energy: -134.584666 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -739.516413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.516413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.516413 (E_RNA) where: Base-Base interactions energy: -510.860 where: short stacking energy: -237.897 Base-Backbone interact. energy: -0.261 local terms energy: -228.395401 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -70.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -705.116243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.116243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.116243 (E_RNA) where: Base-Base interactions energy: -487.010 where: short stacking energy: -213.794 Base-Backbone interact. energy: 0.650 local terms energy: -218.756257 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -58.631 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: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -671.097777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.097777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.097777 (E_RNA) where: Base-Base interactions energy: -457.173 where: short stacking energy: -208.362 Base-Backbone interact. energy: 1.047 local terms energy: -214.971744 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -55.541 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: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -585.088657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.088657 (E_RNA) where: Base-Base interactions energy: -397.042 where: short stacking energy: -173.434 Base-Backbone interact. energy: -1.028 local terms energy: -187.018846 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -605.971908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.971908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.971908 (E_RNA) where: Base-Base interactions energy: -407.261 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.011 local terms energy: -198.700300 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -575.050248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.050248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050248 (E_RNA) where: Base-Base interactions energy: -393.749 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.312 local terms energy: -180.989236 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -46.695 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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -348.032343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.032343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.032343 (E_RNA) where: Base-Base interactions energy: -192.760 where: short stacking energy: -98.899 Base-Backbone interact. energy: -1.049 local terms energy: -154.223957 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -210.770066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.770066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.770066 (E_RNA) where: Base-Base interactions energy: -83.452 where: short stacking energy: -75.840 Base-Backbone interact. energy: -0.050 local terms energy: -127.268633 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -6.664 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: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -285.443861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.443861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.443861 (E_RNA) where: Base-Base interactions energy: -169.802 where: short stacking energy: -84.777 Base-Backbone interact. energy: -0.995 local terms energy: -114.646574 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -237.774193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.774193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.774193 (E_RNA) where: Base-Base interactions energy: -128.490 where: short stacking energy: -59.756 Base-Backbone interact. energy: 2.591 local terms energy: -111.875203 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -16.661 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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -734.064109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.064109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.064109 (E_RNA) where: Base-Base interactions energy: -511.148 where: short stacking energy: -246.123 Base-Backbone interact. energy: 0.919 local terms energy: -223.834790 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -65.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -703.807765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.807765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.807765 (E_RNA) where: Base-Base interactions energy: -490.404 where: short stacking energy: -209.710 Base-Backbone interact. energy: -0.664 local terms energy: -212.740123 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -59.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -636.897641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.897641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.897641 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -186.017 Base-Backbone interact. energy: -0.301 local terms energy: -207.735844 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -652.546024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.546024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.546024 (E_RNA) where: Base-Base interactions energy: -447.819 where: short stacking energy: -201.135 Base-Backbone interact. energy: -0.160 local terms energy: -204.566686 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -54.000 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: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -593.664827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.664827 (E_RNA) where: Base-Base interactions energy: -387.596 where: short stacking energy: -174.093 Base-Backbone interact. energy: -1.013 local terms energy: -205.056188 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -556.721206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.721206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.721206 (E_RNA) where: Base-Base interactions energy: -372.067 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.351 local terms energy: -184.302798 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -48.809 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: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -338.065184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.065184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.065184 (E_RNA) where: Base-Base interactions energy: -177.463 where: short stacking energy: -105.436 Base-Backbone interact. energy: -3.104 local terms energy: -157.497884 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -204.184113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.184113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.184113 (E_RNA) where: Base-Base interactions energy: -78.059 where: short stacking energy: -63.883 Base-Backbone interact. energy: -1.462 local terms energy: -124.663669 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -274.579676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.579676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.579676 (E_RNA) where: Base-Base interactions energy: -129.419 where: short stacking energy: -94.077 Base-Backbone interact. energy: -1.884 local terms energy: -143.276776 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -240.710258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.710258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.710258 (E_RNA) where: Base-Base interactions energy: -110.850 where: short stacking energy: -58.307 Base-Backbone interact. energy: 0.561 local terms energy: -130.420861 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -737.046535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.046535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.046535 (E_RNA) where: Base-Base interactions energy: -493.186 where: short stacking energy: -238.572 Base-Backbone interact. energy: -0.716 local terms energy: -243.145435 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -72.486 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -719.853784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.853784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.853784 (E_RNA) where: Base-Base interactions energy: -501.849 where: short stacking energy: -209.120 Base-Backbone interact. energy: -0.885 local terms energy: -217.120653 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -645.440189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.440189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.440189 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -187.288 Base-Backbone interact. energy: -0.603 local terms energy: -201.182123 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -649.682820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.682820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.682820 (E_RNA) where: Base-Base interactions energy: -444.765 where: short stacking energy: -205.092 Base-Backbone interact. energy: -1.055 local terms energy: -203.863142 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -56.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -586.574360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.574360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.574360 (E_RNA) where: Base-Base interactions energy: -392.718 where: short stacking energy: -157.569 Base-Backbone interact. energy: 0.125 local terms energy: -193.981876 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -44.873 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: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -569.109002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.109002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.109002 (E_RNA) where: Base-Base interactions energy: -377.511 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.599 local terms energy: -190.999346 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -374.411998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.411998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.411998 (E_RNA) where: Base-Base interactions energy: -214.414 where: short stacking energy: -108.543 Base-Backbone interact. energy: -1.142 local terms energy: -158.855894 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -19.664 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -273.917728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.917728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.917728 (E_RNA) where: Base-Base interactions energy: -147.516 where: short stacking energy: -84.819 Base-Backbone interact. energy: -0.970 local terms energy: -125.431578 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -190.578751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.578751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.578751 (E_RNA) where: Base-Base interactions energy: -62.329 where: short stacking energy: -54.519 Base-Backbone interact. energy: 5.027 local terms energy: -133.276341 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: 4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -236.763460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.763460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.763460 (E_RNA) where: Base-Base interactions energy: -117.530 where: short stacking energy: -67.187 Base-Backbone interact. energy: -0.797 local terms energy: -118.436277 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -723.205558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.205558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.205558 (E_RNA) where: Base-Base interactions energy: -487.959 where: short stacking energy: -239.162 Base-Backbone interact. energy: -1.894 local terms energy: -233.352888 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -70.283 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: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -714.191980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.191980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.191980 (E_RNA) where: Base-Base interactions energy: -513.914 where: short stacking energy: -199.245 Base-Backbone interact. energy: -1.156 local terms energy: -199.122089 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -53.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -668.192707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.192707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.192707 (E_RNA) where: Base-Base interactions energy: -445.689 where: short stacking energy: -204.710 Base-Backbone interact. energy: -0.297 local terms energy: -222.207045 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -647.021216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.021216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.021216 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -197.782 Base-Backbone interact. energy: 0.601 local terms energy: -214.277349 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -60.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -598.732305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.732305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.732305 (E_RNA) where: Base-Base interactions energy: -401.738 where: short stacking energy: -180.336 Base-Backbone interact. energy: -0.272 local terms energy: -196.722395 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -57.610 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: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -570.332115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.332115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332115 (E_RNA) where: Base-Base interactions energy: -387.013 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.702 local terms energy: -182.616716 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -379.679539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.679539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.679539 (E_RNA) where: Base-Base interactions energy: -222.125 where: short stacking energy: -117.544 Base-Backbone interact. energy: -0.918 local terms energy: -156.636726 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -276.882585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.882585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.882585 (E_RNA) where: Base-Base interactions energy: -135.199 where: short stacking energy: -80.431 Base-Backbone interact. energy: -0.769 local terms energy: -140.914349 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -22.098 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: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -248.205129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.205129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.205129 (E_RNA) where: Base-Base interactions energy: -122.634 where: short stacking energy: -68.695 Base-Backbone interact. energy: -0.514 local terms energy: -125.057785 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: 4.839 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: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -170.235178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.235178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.235178 (E_RNA) where: Base-Base interactions energy: -48.858 where: short stacking energy: -42.245 Base-Backbone interact. energy: -0.003 local terms energy: -121.373816 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -14.002 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: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -742.022841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.022841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.022841 (E_RNA) where: Base-Base interactions energy: -499.800 where: short stacking energy: -228.560 Base-Backbone interact. energy: -0.162 local terms energy: -242.061663 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -71.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -696.470264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.470264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.470264 (E_RNA) where: Base-Base interactions energy: -491.941 where: short stacking energy: -202.587 Base-Backbone interact. energy: -0.666 local terms energy: -203.863812 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -56.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -674.657941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.657941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.657941 (E_RNA) where: Base-Base interactions energy: -458.551 where: short stacking energy: -212.102 Base-Backbone interact. energy: -0.380 local terms energy: -215.726902 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -60.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -630.739754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.739754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.739754 (E_RNA) where: Base-Base interactions energy: -414.717 where: short stacking energy: -183.907 Base-Backbone interact. energy: -1.031 local terms energy: -214.991826 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -591.717089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.717089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.717089 (E_RNA) where: Base-Base interactions energy: -401.008 where: short stacking energy: -195.808 Base-Backbone interact. energy: 1.908 local terms energy: -192.616350 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -577.427654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.427654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.427654 (E_RNA) where: Base-Base interactions energy: -401.072 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.892 local terms energy: -175.464377 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -38.804 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: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -355.616333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.616333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.616333 (E_RNA) where: Base-Base interactions energy: -213.990 where: short stacking energy: -111.477 Base-Backbone interact. energy: -0.385 local terms energy: -141.241415 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -276.012961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.012961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.012961 (E_RNA) where: Base-Base interactions energy: -136.881 where: short stacking energy: -92.403 Base-Backbone interact. energy: 0.611 local terms energy: -139.743139 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -11.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -190.706785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.706785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.706785 (E_RNA) where: Base-Base interactions energy: -75.430 where: short stacking energy: -63.529 Base-Backbone interact. energy: 1.442 local terms energy: -116.718759 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -19.368 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: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -198.741618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.741618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.741618 (E_RNA) where: Base-Base interactions energy: -77.477 where: short stacking energy: -63.094 Base-Backbone interact. energy: 1.000 local terms energy: -122.264399 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -723.706981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.706981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.706981 (E_RNA) where: Base-Base interactions energy: -487.448 where: short stacking energy: -228.534 Base-Backbone interact. energy: -0.016 local terms energy: -236.242797 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -695.503126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.503126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.503126 (E_RNA) where: Base-Base interactions energy: -485.166 where: short stacking energy: -206.107 Base-Backbone interact. energy: 0.961 local terms energy: -211.298807 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -59.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -664.053197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.053197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.053197 (E_RNA) where: Base-Base interactions energy: -446.072 where: short stacking energy: -208.845 Base-Backbone interact. energy: -0.227 local terms energy: -217.753555 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -67.104 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -638.969804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.969804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.969804 (E_RNA) where: Base-Base interactions energy: -429.299 where: short stacking energy: -191.605 Base-Backbone interact. energy: -0.278 local terms energy: -209.392358 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -58.525 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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -598.969151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.969151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969151 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -175.351 Base-Backbone interact. energy: 4.335 local terms energy: -180.154229 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -41.018 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -565.108236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.108236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.108236 (E_RNA) where: Base-Base interactions energy: -379.250 where: short stacking energy: -174.830 Base-Backbone interact. energy: -1.245 local terms energy: -184.612784 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -43.221 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: 322 Temperature: 1.200000 Total energy: -350.015840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.015840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.015840 (E_RNA) where: Base-Base interactions energy: -199.016 where: short stacking energy: -117.637 Base-Backbone interact. energy: 1.642 local terms energy: -152.642052 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -270.898524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.898524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.898524 (E_RNA) where: Base-Base interactions energy: -126.131 where: short stacking energy: -81.299 Base-Backbone interact. energy: -0.591 local terms energy: -144.177227 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -193.045416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.045416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.045416 (E_RNA) where: Base-Base interactions energy: -59.614 where: short stacking energy: -47.261 Base-Backbone interact. energy: 1.245 local terms energy: -134.676890 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -190.146807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.146807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.146807 (E_RNA) where: Base-Base interactions energy: -64.775 where: short stacking energy: -49.807 Base-Backbone interact. energy: -0.265 local terms energy: -125.106438 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -18.483 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: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -732.127292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.127292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.127292 (E_RNA) where: Base-Base interactions energy: -501.531 where: short stacking energy: -238.965 Base-Backbone interact. energy: -0.247 local terms energy: -230.349187 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -68.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -694.842230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.842230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.842230 (E_RNA) where: Base-Base interactions energy: -480.773 where: short stacking energy: -197.527 Base-Backbone interact. energy: 0.042 local terms energy: -214.111383 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -630.820492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.820492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.820492 (E_RNA) where: Base-Base interactions energy: -427.791 where: short stacking energy: -182.680 Base-Backbone interact. energy: -0.389 local terms energy: -202.639997 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -656.401680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.401680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.401680 (E_RNA) where: Base-Base interactions energy: -453.083 where: short stacking energy: -194.655 Base-Backbone interact. energy: 2.743 local terms energy: -206.062446 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -593.365976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.365976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.365976 (E_RNA) where: Base-Base interactions energy: -399.271 where: short stacking energy: -170.488 Base-Backbone interact. energy: 0.795 local terms energy: -194.890636 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -46.718 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -565.256713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.256713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.256713 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.272 local terms energy: -178.783126 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -339.058685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.058685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.058685 (E_RNA) where: Base-Base interactions energy: -190.477 where: short stacking energy: -97.429 Base-Backbone interact. energy: -0.855 local terms energy: -147.726796 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -278.424050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.424050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.424050 (E_RNA) where: Base-Base interactions energy: -136.162 where: short stacking energy: -72.498 Base-Backbone interact. energy: -1.964 local terms energy: -140.298157 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -194.755231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.755231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.755231 (E_RNA) where: Base-Base interactions energy: -76.687 where: short stacking energy: -57.585 Base-Backbone interact. energy: -0.433 local terms energy: -117.634990 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: 3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -179.972846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.972846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.972846 (E_RNA) where: Base-Base interactions energy: -80.814 where: short stacking energy: -48.773 Base-Backbone interact. energy: -0.050 local terms energy: -99.109369 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: 13.122 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: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -729.509238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.509238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.509238 (E_RNA) where: Base-Base interactions energy: -499.743 where: short stacking energy: -233.248 Base-Backbone interact. energy: -0.023 local terms energy: -229.743272 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -682.050043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.050043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.050043 (E_RNA) where: Base-Base interactions energy: -476.597 where: short stacking energy: -206.466 Base-Backbone interact. energy: 0.168 local terms energy: -205.620753 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -678.527308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.527308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.527308 (E_RNA) where: Base-Base interactions energy: -464.361 where: short stacking energy: -218.460 Base-Backbone interact. energy: -0.239 local terms energy: -213.927906 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -64.317 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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -627.180754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.180754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.180754 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -183.127 Base-Backbone interact. energy: -0.704 local terms energy: -207.144281 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -58.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -588.413652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413652 (E_RNA) where: Base-Base interactions energy: -389.773 where: short stacking energy: -167.801 Base-Backbone interact. energy: 0.674 local terms energy: -199.314962 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -579.970701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.970701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.970701 (E_RNA) where: Base-Base interactions energy: -392.987 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.188 local terms energy: -186.794967 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -44.356 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: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -322.001047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.001047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.001047 (E_RNA) where: Base-Base interactions energy: -181.033 where: short stacking energy: -102.052 Base-Backbone interact. energy: 0.207 local terms energy: -141.175337 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -13.225 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: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -291.411188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.411188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.411188 (E_RNA) where: Base-Base interactions energy: -134.673 where: short stacking energy: -94.969 Base-Backbone interact. energy: 0.655 local terms energy: -157.393384 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -187.951289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.951289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.951289 (E_RNA) where: Base-Base interactions energy: -77.684 where: short stacking energy: -61.173 Base-Backbone interact. energy: -0.482 local terms energy: -109.784847 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -14.003 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: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -184.239955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.239955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.239955 (E_RNA) where: Base-Base interactions energy: -82.461 where: short stacking energy: -61.075 Base-Backbone interact. energy: 0.447 local terms energy: -102.226713 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: 0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -735.695137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.695137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.695137 (E_RNA) where: Base-Base interactions energy: -498.562 where: short stacking energy: -239.411 Base-Backbone interact. energy: -0.761 local terms energy: -236.371962 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -71.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -669.492903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.492903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.492903 (E_RNA) where: Base-Base interactions energy: -458.611 where: short stacking energy: -212.831 Base-Backbone interact. energy: -0.462 local terms energy: -210.420171 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -55.763 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: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -675.996612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.996612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.996612 (E_RNA) where: Base-Base interactions energy: -471.900 where: short stacking energy: -204.973 Base-Backbone interact. energy: -1.635 local terms energy: -202.461701 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -607.010040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.010040 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.521 local terms energy: -188.076062 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -40.620 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -605.882018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.882018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.882018 (E_RNA) where: Base-Base interactions energy: -408.180 where: short stacking energy: -185.959 Base-Backbone interact. energy: -0.315 local terms energy: -197.387353 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -56.034 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: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -586.811451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.811451 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -159.847 Base-Backbone interact. energy: -1.898 local terms energy: -181.402955 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -317.101598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.101598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.101598 (E_RNA) where: Base-Base interactions energy: -161.301 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.965 local terms energy: -154.836389 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -296.007075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.007075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.007075 (E_RNA) where: Base-Base interactions energy: -162.655 where: short stacking energy: -92.031 Base-Backbone interact. energy: 1.411 local terms energy: -134.762622 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -224.111149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.111149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.111149 (E_RNA) where: Base-Base interactions energy: -88.741 where: short stacking energy: -74.301 Base-Backbone interact. energy: 0.001 local terms energy: -135.371682 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -20.891 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: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -188.329266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.329266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.329266 (E_RNA) where: Base-Base interactions energy: -79.899 where: short stacking energy: -54.979 Base-Backbone interact. energy: -0.754 local terms energy: -107.676872 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -733.392054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.392054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.392054 (E_RNA) where: Base-Base interactions energy: -501.402 where: short stacking energy: -240.133 Base-Backbone interact. energy: -0.245 local terms energy: -231.744545 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -67.916 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -672.737706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.737706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.737706 (E_RNA) where: Base-Base interactions energy: -455.679 where: short stacking energy: -213.629 Base-Backbone interact. energy: -0.701 local terms energy: -216.357873 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -58.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -668.004931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.004931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.004931 (E_RNA) where: Base-Base interactions energy: -458.928 where: short stacking energy: -189.277 Base-Backbone interact. energy: -0.950 local terms energy: -208.127232 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -583.885984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.885984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.885984 (E_RNA) where: Base-Base interactions energy: -387.531 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.178 local terms energy: -196.177429 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -597.333964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.333964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.333964 (E_RNA) where: Base-Base interactions energy: -408.098 where: short stacking energy: -177.461 Base-Backbone interact. energy: -1.239 local terms energy: -187.997245 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -588.315915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.315915 (E_RNA) where: Base-Base interactions energy: -377.130 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.250 local terms energy: -210.934976 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -50.603 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: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -289.611549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.611549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.611549 (E_RNA) where: Base-Base interactions energy: -147.983 where: short stacking energy: -89.660 Base-Backbone interact. energy: 0.479 local terms energy: -142.107609 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -19.557 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: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -321.116073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.116073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.116073 (E_RNA) where: Base-Base interactions energy: -182.078 where: short stacking energy: -93.875 Base-Backbone interact. energy: -0.988 local terms energy: -138.050139 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -15.084 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -201.358662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.358662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.358662 (E_RNA) where: Base-Base interactions energy: -87.155 where: short stacking energy: -69.386 Base-Backbone interact. energy: 0.241 local terms energy: -114.444602 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -199.005737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.005737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.005737 (E_RNA) where: Base-Base interactions energy: -61.142 where: short stacking energy: -53.752 Base-Backbone interact. energy: 4.120 local terms energy: -141.983777 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -24.657 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: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -741.301383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.301383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.301383 (E_RNA) where: Base-Base interactions energy: -503.516 where: short stacking energy: -237.493 Base-Backbone interact. energy: -0.085 local terms energy: -237.700162 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -74.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -685.017576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.017576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.017576 (E_RNA) where: Base-Base interactions energy: -462.287 where: short stacking energy: -206.337 Base-Backbone interact. energy: 1.845 local terms energy: -224.575650 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -662.568268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.568268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.568268 (E_RNA) where: Base-Base interactions energy: -462.217 where: short stacking energy: -200.023 Base-Backbone interact. energy: 0.229 local terms energy: -200.580155 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -615.013495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.013495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.013495 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -196.013 Base-Backbone interact. energy: 1.555 local terms energy: -195.761844 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -574.959077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.959077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.959077 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -169.444 Base-Backbone interact. energy: 0.590 local terms energy: -177.835938 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -561.797463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.797463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.797463 (E_RNA) where: Base-Base interactions energy: -383.686 where: short stacking energy: -169.122 Base-Backbone interact. energy: -1.236 local terms energy: -176.875057 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -307.436121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.436121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.436121 (E_RNA) where: Base-Base interactions energy: -172.201 where: short stacking energy: -99.538 Base-Backbone interact. energy: -0.648 local terms energy: -134.587013 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -324.994311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.994311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.994311 (E_RNA) where: Base-Base interactions energy: -185.727 where: short stacking energy: -94.463 Base-Backbone interact. energy: 1.273 local terms energy: -140.540623 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -219.211680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.211680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.211680 (E_RNA) where: Base-Base interactions energy: -73.233 where: short stacking energy: -68.045 Base-Backbone interact. energy: 1.433 local terms energy: -147.411638 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -27.223 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -219.414028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.414028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.414028 (E_RNA) where: Base-Base interactions energy: -99.971 where: short stacking energy: -54.383 Base-Backbone interact. energy: -0.453 local terms energy: -118.989731 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.091 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: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -739.632690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.632690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.632690 (E_RNA) where: Base-Base interactions energy: -506.099 where: short stacking energy: -238.013 Base-Backbone interact. energy: -0.869 local terms energy: -232.664675 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -67.572 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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -683.104303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.104303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.104303 (E_RNA) where: Base-Base interactions energy: -461.950 where: short stacking energy: -213.648 Base-Backbone interact. energy: -1.462 local terms energy: -219.691521 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -60.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -673.430537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.430537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.430537 (E_RNA) where: Base-Base interactions energy: -476.451 where: short stacking energy: -210.450 Base-Backbone interact. energy: -1.118 local terms energy: -195.862111 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -47.964 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: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -625.813056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.813056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.813056 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -182.519 Base-Backbone interact. energy: -1.785 local terms energy: -195.188509 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -602.267211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.267211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.267211 (E_RNA) where: Base-Base interactions energy: -390.638 where: short stacking energy: -178.601 Base-Backbone interact. energy: -0.577 local terms energy: -211.051412 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -579.664896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.664896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664896 (E_RNA) where: Base-Base interactions energy: -400.826 where: short stacking energy: -183.879 Base-Backbone interact. energy: -0.573 local terms energy: -178.265791 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -50.876 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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -362.856655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.856655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.856655 (E_RNA) where: Base-Base interactions energy: -203.158 where: short stacking energy: -107.563 Base-Backbone interact. energy: 3.848 local terms energy: -163.546901 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -24.368 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: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -279.829095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.829095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.829095 (E_RNA) where: Base-Base interactions energy: -150.759 where: short stacking energy: -77.169 Base-Backbone interact. energy: -0.684 local terms energy: -128.385401 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -9.114 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: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -254.063746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.063746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.063746 (E_RNA) where: Base-Base interactions energy: -122.306 where: short stacking energy: -77.738 Base-Backbone interact. energy: -0.522 local terms energy: -131.235635 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -11.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -187.900271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.900271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.900271 (E_RNA) where: Base-Base interactions energy: -49.856 where: short stacking energy: -42.788 Base-Backbone interact. energy: 0.022 local terms energy: -138.066280 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -729.455769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.455769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.455769 (E_RNA) where: Base-Base interactions energy: -497.524 where: short stacking energy: -233.206 Base-Backbone interact. energy: -0.315 local terms energy: -231.617169 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -66.000 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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -693.168736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.168736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.168736 (E_RNA) where: Base-Base interactions energy: -464.082 where: short stacking energy: -216.350 Base-Backbone interact. energy: -0.111 local terms energy: -228.975510 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -62.371 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -670.431246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.431246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.431246 (E_RNA) where: Base-Base interactions energy: -462.321 where: short stacking energy: -196.509 Base-Backbone interact. energy: -0.574 local terms energy: -207.536413 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -52.196 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: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -612.058590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.058590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.058590 (E_RNA) where: Base-Base interactions energy: -406.460 where: short stacking energy: -177.339 Base-Backbone interact. energy: -0.246 local terms energy: -205.352652 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -601.306228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.306228 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.559 local terms energy: -187.721620 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -588.415070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415070 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -166.457 Base-Backbone interact. energy: 0.417 local terms energy: -191.278179 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -387.960558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.960558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.960558 (E_RNA) where: Base-Base interactions energy: -224.401 where: short stacking energy: -124.486 Base-Backbone interact. energy: -0.924 local terms energy: -162.635182 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -30.039 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: 329 Temperature: 1.250000 Total energy: -271.348163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.348163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.348163 (E_RNA) where: Base-Base interactions energy: -129.855 where: short stacking energy: -80.303 Base-Backbone interact. energy: -0.876 local terms energy: -140.617053 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -243.374202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.374202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.374202 (E_RNA) where: Base-Base interactions energy: -98.218 where: short stacking energy: -64.176 Base-Backbone interact. energy: -1.316 local terms energy: -143.840766 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -21.328 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: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -195.676060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.676060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.676060 (E_RNA) where: Base-Base interactions energy: -70.799 where: short stacking energy: -68.914 Base-Backbone interact. energy: 0.986 local terms energy: -125.863772 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -722.649758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.649758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.649758 (E_RNA) where: Base-Base interactions energy: -491.786 where: short stacking energy: -234.354 Base-Backbone interact. energy: -0.367 local terms energy: -230.496437 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -68.371 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: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -691.065418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.065418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.065418 (E_RNA) where: Base-Base interactions energy: -470.165 where: short stacking energy: -214.356 Base-Backbone interact. energy: -0.070 local terms energy: -220.830572 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -63.880 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: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -605.400278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.400278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.400278 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -182.193 Base-Backbone interact. energy: -0.223 local terms energy: -203.889304 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -49.516 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -649.374573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.374573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.374573 (E_RNA) where: Base-Base interactions energy: -443.731 where: short stacking energy: -195.917 Base-Backbone interact. energy: -1.146 local terms energy: -204.497330 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -627.680807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.680807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.680807 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -189.374 Base-Backbone interact. energy: -0.420 local terms energy: -200.856777 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -579.928158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.928158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928158 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.467 local terms energy: -178.802803 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -370.943862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.943862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.943862 (E_RNA) where: Base-Base interactions energy: -217.864 where: short stacking energy: -127.741 Base-Backbone interact. energy: -0.229 local terms energy: -152.850644 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -254.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.290379 (E_RNA) where: Base-Base interactions energy: -126.919 where: short stacking energy: -70.880 Base-Backbone interact. energy: 0.095 local terms energy: -127.466334 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -243.904656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.904656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.904656 (E_RNA) where: Base-Base interactions energy: -117.382 where: short stacking energy: -82.471 Base-Backbone interact. energy: 0.952 local terms energy: -127.474297 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -186.463535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.463535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.463535 (E_RNA) where: Base-Base interactions energy: -68.059 where: short stacking energy: -68.059 Base-Backbone interact. energy: 0.244 local terms energy: -118.648687 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -724.831568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.831568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.831568 (E_RNA) where: Base-Base interactions energy: -489.749 where: short stacking energy: -236.405 Base-Backbone interact. energy: -0.459 local terms energy: -234.624176 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -640.268330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.268330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.268330 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -199.377 Base-Backbone interact. energy: -0.834 local terms energy: -214.177796 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -56.428 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: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -663.897946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.897946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.897946 (E_RNA) where: Base-Base interactions energy: -456.080 where: short stacking energy: -213.249 Base-Backbone interact. energy: 0.785 local terms energy: -208.603343 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -53.131 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: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -628.705196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.705196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.705196 (E_RNA) where: Base-Base interactions energy: -411.922 where: short stacking energy: -197.532 Base-Backbone interact. energy: -0.172 local terms energy: -216.611050 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -62.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -614.925104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.925104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.925104 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -176.778 Base-Backbone interact. energy: 1.245 local terms energy: -198.913129 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -47.758 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -591.544989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.544989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.544989 (E_RNA) where: Base-Base interactions energy: -404.909 where: short stacking energy: -168.892 Base-Backbone interact. energy: -1.189 local terms energy: -185.446992 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -52.280 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: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -370.316756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.316756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.316756 (E_RNA) where: Base-Base interactions energy: -219.761 where: short stacking energy: -116.695 Base-Backbone interact. energy: 4.046 local terms energy: -154.602206 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -24.006 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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -277.953510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.953510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.953510 (E_RNA) where: Base-Base interactions energy: -131.926 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.375 local terms energy: -145.651805 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -14.396 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -245.142234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.142234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.142234 (E_RNA) where: Base-Base interactions energy: -123.738 where: short stacking energy: -62.940 Base-Backbone interact. energy: -0.873 local terms energy: -120.530976 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -185.777456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.777456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.777456 (E_RNA) where: Base-Base interactions energy: -52.195 where: short stacking energy: -46.864 Base-Backbone interact. energy: -0.173 local terms energy: -133.409938 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: 2.526 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -744.121956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.121956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.121956 (E_RNA) where: Base-Base interactions energy: -499.129 where: short stacking energy: -234.961 Base-Backbone interact. energy: -0.536 local terms energy: -244.457479 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -68.927 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -664.819249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.819249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.819249 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -208.521 Base-Backbone interact. energy: -0.356 local terms energy: -223.786237 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -666.655130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.655130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.655130 (E_RNA) where: Base-Base interactions energy: -453.694 where: short stacking energy: -200.688 Base-Backbone interact. energy: -1.039 local terms energy: -211.922117 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -56.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -601.813933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.813933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.813933 (E_RNA) where: Base-Base interactions energy: -397.600 where: short stacking energy: -179.288 Base-Backbone interact. energy: 1.100 local terms energy: -205.314590 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -52.168 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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -597.829363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.829363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.829363 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -172.342 Base-Backbone interact. energy: 0.051 local terms energy: -189.581511 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -620.403389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.403389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.403389 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -175.182 Base-Backbone interact. energy: -0.460 local terms energy: -191.824100 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -48.287 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: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -340.778482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.778482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.778482 (E_RNA) where: Base-Base interactions energy: -193.946 where: short stacking energy: -107.967 Base-Backbone interact. energy: -0.067 local terms energy: -146.765062 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -298.953232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.953232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.953232 (E_RNA) where: Base-Base interactions energy: -159.039 where: short stacking energy: -97.049 Base-Backbone interact. energy: -0.233 local terms energy: -139.681491 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -205.949672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.949672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.949672 (E_RNA) where: Base-Base interactions energy: -89.379 where: short stacking energy: -62.305 Base-Backbone interact. energy: -0.691 local terms energy: -115.879757 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -255.083337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.083337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.083337 (E_RNA) where: Base-Base interactions energy: -142.727 where: short stacking energy: -80.632 Base-Backbone interact. energy: 0.823 local terms energy: -113.178917 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -14.739 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -739.334114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.334114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.334114 (E_RNA) where: Base-Base interactions energy: -506.819 where: short stacking energy: -245.978 Base-Backbone interact. energy: -0.069 local terms energy: -232.446691 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -71.040 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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -693.997773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.997773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.997773 (E_RNA) where: Base-Base interactions energy: -478.196 where: short stacking energy: -207.846 Base-Backbone interact. energy: -0.264 local terms energy: -215.537424 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -650.179363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.179363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.179363 (E_RNA) where: Base-Base interactions energy: -434.703 where: short stacking energy: -210.428 Base-Backbone interact. energy: -0.787 local terms energy: -214.689715 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -62.715 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: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -594.280988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.280988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.280988 (E_RNA) where: Base-Base interactions energy: -400.623 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.967 local terms energy: -192.690654 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -567.131209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.131209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.131209 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.656 local terms energy: -182.181637 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -607.562225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.562225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.562225 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -178.179 Base-Backbone interact. energy: 0.902 local terms energy: -189.611148 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -356.719273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.719273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.719273 (E_RNA) where: Base-Base interactions energy: -192.472 where: short stacking energy: -102.356 Base-Backbone interact. energy: 0.561 local terms energy: -164.808131 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -275.797056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.797056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.797056 (E_RNA) where: Base-Base interactions energy: -123.531 where: short stacking energy: -72.070 Base-Backbone interact. energy: -1.159 local terms energy: -151.107046 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -190.488253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.488253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.488253 (E_RNA) where: Base-Base interactions energy: -83.224 where: short stacking energy: -58.861 Base-Backbone interact. energy: -0.733 local terms energy: -106.532201 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -1.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -219.758632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.758632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.758632 (E_RNA) where: Base-Base interactions energy: -121.725 where: short stacking energy: -78.083 Base-Backbone interact. energy: -0.551 local terms energy: -97.481987 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -1.583 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: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -739.767202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.767202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.767202 (E_RNA) where: Base-Base interactions energy: -505.516 where: short stacking energy: -243.212 Base-Backbone interact. energy: -0.475 local terms energy: -233.775728 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -671.478105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.478105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.478105 (E_RNA) where: Base-Base interactions energy: -468.736 where: short stacking energy: -207.684 Base-Backbone interact. energy: -0.705 local terms energy: -202.036655 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -51.013 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -613.037839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.037839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.037839 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.293 local terms energy: -195.140657 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -48.729 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: 334 Temperature: 1.050000 Total energy: -638.424798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.424798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.424798 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -183.412 Base-Backbone interact. energy: -0.955 local terms energy: -200.545232 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -52.852 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: 334 Temperature: 1.100000 Total energy: -647.423472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.423472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.423472 (E_RNA) where: Base-Base interactions energy: -453.577 where: short stacking energy: -199.603 Base-Backbone interact. energy: -1.359 local terms energy: -192.487667 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -590.215975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.215975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.215975 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -184.610 Base-Backbone interact. energy: -0.949 local terms energy: -189.077269 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -52.916 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: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -287.431594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.431594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.431594 (E_RNA) where: Base-Base interactions energy: -143.993 where: short stacking energy: -88.391 Base-Backbone interact. energy: -0.723 local terms energy: -142.715672 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -20.548 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: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -338.671714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.671714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.671714 (E_RNA) where: Base-Base interactions energy: -181.340 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.506 local terms energy: -156.825540 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -183.775458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.775458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.775458 (E_RNA) where: Base-Base interactions energy: -63.994 where: short stacking energy: -48.289 Base-Backbone interact. energy: -1.139 local terms energy: -118.642972 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.371 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: 334 Temperature: 1.350000 Total energy: -181.466152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.466152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.466152 (E_RNA) where: Base-Base interactions energy: -65.772 where: short stacking energy: -46.812 Base-Backbone interact. energy: -0.764 local terms energy: -114.929623 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: 6.968 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -739.188069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.188069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.188069 (E_RNA) where: Base-Base interactions energy: -495.176 where: short stacking energy: -235.129 Base-Backbone interact. energy: 0.388 local terms energy: -244.400236 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -653.504000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.504000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.504000 (E_RNA) where: Base-Base interactions energy: -455.433 where: short stacking energy: -188.772 Base-Backbone interact. energy: -0.661 local terms energy: -197.410299 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -48.168 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: 335 Temperature: 1.000000 Total energy: -653.108404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.108404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.108404 (E_RNA) where: Base-Base interactions energy: -443.279 where: short stacking energy: -201.212 Base-Backbone interact. energy: -0.702 local terms energy: -209.128081 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -56.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -647.796042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.796042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.796042 (E_RNA) where: Base-Base interactions energy: -444.677 where: short stacking energy: -182.353 Base-Backbone interact. energy: -1.162 local terms energy: -201.957064 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -55.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -608.547260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.547260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.547260 (E_RNA) where: Base-Base interactions energy: -401.475 where: short stacking energy: -193.985 Base-Backbone interact. energy: 0.922 local terms energy: -207.994767 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -583.841719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.841719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.841719 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -168.897 Base-Backbone interact. energy: -1.353 local terms energy: -181.193702 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -283.603602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.603602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.603602 (E_RNA) where: Base-Base interactions energy: -144.663 where: short stacking energy: -89.464 Base-Backbone interact. energy: -0.463 local terms energy: -138.476776 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -340.080168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.080168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.080168 (E_RNA) where: Base-Base interactions energy: -199.310 where: short stacking energy: -98.117 Base-Backbone interact. energy: -1.262 local terms energy: -139.508145 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -19.773 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: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -204.856597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.856597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.856597 (E_RNA) where: Base-Base interactions energy: -86.504 where: short stacking energy: -73.820 Base-Backbone interact. energy: 5.011 local terms energy: -123.363516 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -181.853143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.853143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.853143 (E_RNA) where: Base-Base interactions energy: -65.885 where: short stacking energy: -55.689 Base-Backbone interact. energy: -0.633 local terms energy: -115.334881 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: 0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -727.514541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.514541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.514541 (E_RNA) where: Base-Base interactions energy: -495.244 where: short stacking energy: -232.508 Base-Backbone interact. energy: -0.136 local terms energy: -232.134499 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -64.631 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -636.809380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.809380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.809380 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -197.113 Base-Backbone interact. energy: -0.250 local terms energy: -197.501594 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -45.657 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: 336 Temperature: 1.000000 Total energy: -664.827764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.827764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.827764 (E_RNA) where: Base-Base interactions energy: -453.131 where: short stacking energy: -205.169 Base-Backbone interact. energy: -0.843 local terms energy: -210.853712 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -53.901 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: 336 Temperature: 1.050000 Total energy: -671.088357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.088357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.088357 (E_RNA) where: Base-Base interactions energy: -457.816 where: short stacking energy: -201.177 Base-Backbone interact. energy: -2.567 local terms energy: -210.704920 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -618.485081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.485081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.485081 (E_RNA) where: Base-Base interactions energy: -412.879 where: short stacking energy: -182.526 Base-Backbone interact. energy: -1.024 local terms energy: -204.582305 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -57.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -560.203846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.203846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.203846 (E_RNA) where: Base-Base interactions energy: -379.711 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.641 local terms energy: -179.852051 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -369.887021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.887021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.887021 (E_RNA) where: Base-Base interactions energy: -220.764 where: short stacking energy: -102.576 Base-Backbone interact. energy: -1.142 local terms energy: -147.980957 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -277.376457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.376457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.376457 (E_RNA) where: Base-Base interactions energy: -139.112 where: short stacking energy: -93.529 Base-Backbone interact. energy: -0.879 local terms energy: -137.385276 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -190.010767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.010767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.010767 (E_RNA) where: Base-Base interactions energy: -69.120 where: short stacking energy: -51.927 Base-Backbone interact. energy: -0.082 local terms energy: -120.808036 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -6.499 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: 336 Temperature: 1.350000 Total energy: -194.412669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.412669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.412669 (E_RNA) where: Base-Base interactions energy: -71.550 where: short stacking energy: -53.137 Base-Backbone interact. energy: 0.237 local terms energy: -123.099592 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: 1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -738.767417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.767417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.767417 (E_RNA) where: Base-Base interactions energy: -505.421 where: short stacking energy: -230.324 Base-Backbone interact. energy: -0.027 local terms energy: -233.319539 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -67.853 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: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -672.894384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.894384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.894384 (E_RNA) where: Base-Base interactions energy: -474.607 where: short stacking energy: -203.517 Base-Backbone interact. energy: -0.326 local terms energy: -197.961387 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -638.786835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.786835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.786835 (E_RNA) where: Base-Base interactions energy: -445.115 where: short stacking energy: -188.717 Base-Backbone interact. energy: -0.619 local terms energy: -193.052623 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -44.107 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: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -658.811007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.811007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.811007 (E_RNA) where: Base-Base interactions energy: -452.839 where: short stacking energy: -184.571 Base-Backbone interact. energy: -0.794 local terms energy: -205.177860 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -605.820270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.820270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.820270 (E_RNA) where: Base-Base interactions energy: -419.249 where: short stacking energy: -174.517 Base-Backbone interact. energy: 0.124 local terms energy: -186.695884 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -582.715595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.715595 (E_RNA) where: Base-Base interactions energy: -378.989 where: short stacking energy: -183.631 Base-Backbone interact. energy: -0.499 local terms energy: -203.227355 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -363.157489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.157489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.157489 (E_RNA) where: Base-Base interactions energy: -220.061 where: short stacking energy: -110.035 Base-Backbone interact. energy: 0.240 local terms energy: -143.335882 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -264.881942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.881942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.881942 (E_RNA) where: Base-Base interactions energy: -133.350 where: short stacking energy: -63.209 Base-Backbone interact. energy: -0.807 local terms energy: -130.725129 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -5.132 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: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -184.060335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.060335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.060335 (E_RNA) where: Base-Base interactions energy: -62.809 where: short stacking energy: -47.733 Base-Backbone interact. energy: -0.013 local terms energy: -121.238277 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: 2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -206.480198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.480198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.480198 (E_RNA) where: Base-Base interactions energy: -72.136 where: short stacking energy: -57.526 Base-Backbone interact. energy: -0.441 local terms energy: -133.903386 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.880 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -737.372900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.372900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.372900 (E_RNA) where: Base-Base interactions energy: -505.408 where: short stacking energy: -232.949 Base-Backbone interact. energy: -0.286 local terms energy: -231.678136 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -66.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -677.801548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.801548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.801548 (E_RNA) where: Base-Base interactions energy: -460.915 where: short stacking energy: -209.533 Base-Backbone interact. energy: 0.268 local terms energy: -217.154301 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -55.162 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: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -632.506169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.506169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.506169 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -176.027 Base-Backbone interact. energy: -1.173 local terms energy: -191.540780 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -43.483 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -649.712225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.712225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.712225 (E_RNA) where: Base-Base interactions energy: -462.354 where: short stacking energy: -187.973 Base-Backbone interact. energy: 0.807 local terms energy: -188.165253 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -627.044515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.044515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.044515 (E_RNA) where: Base-Base interactions energy: -432.977 where: short stacking energy: -197.351 Base-Backbone interact. energy: -1.526 local terms energy: -192.541554 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -567.910360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.910360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.910360 (E_RNA) where: Base-Base interactions energy: -374.199 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.774 local terms energy: -192.937534 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -361.278358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.278358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.278358 (E_RNA) where: Base-Base interactions energy: -215.502 where: short stacking energy: -108.060 Base-Backbone interact. energy: -2.453 local terms energy: -143.323131 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -224.754156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.754156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.754156 (E_RNA) where: Base-Base interactions energy: -90.185 where: short stacking energy: -58.647 Base-Backbone interact. energy: -1.680 local terms energy: -132.889699 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -17.571 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -195.105237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.105237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.105237 (E_RNA) where: Base-Base interactions energy: -63.937 where: short stacking energy: -60.527 Base-Backbone interact. energy: 1.520 local terms energy: -132.688689 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -20.464 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: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -180.223475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.223475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.223475 (E_RNA) where: Base-Base interactions energy: -66.894 where: short stacking energy: -64.154 Base-Backbone interact. energy: 0.664 local terms energy: -113.993379 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -12.384 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -733.300905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.300905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.300905 (E_RNA) where: Base-Base interactions energy: -510.440 where: short stacking energy: -234.138 Base-Backbone interact. energy: -0.942 local terms energy: -221.919252 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -66.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -683.543928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.543928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.543928 (E_RNA) where: Base-Base interactions energy: -459.525 where: short stacking energy: -209.982 Base-Backbone interact. energy: -0.077 local terms energy: -223.942320 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -60.678 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -631.770968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.770968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.770968 (E_RNA) where: Base-Base interactions energy: -437.060 where: short stacking energy: -183.867 Base-Backbone interact. energy: 0.073 local terms energy: -194.784895 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -637.525523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.525523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.525523 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -197.449 Base-Backbone interact. energy: -1.002 local terms energy: -203.119180 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -624.797288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.797288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.797288 (E_RNA) where: Base-Base interactions energy: -427.228 where: short stacking energy: -186.499 Base-Backbone interact. energy: -0.586 local terms energy: -196.982632 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -49.981 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: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -581.120309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.120309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120309 (E_RNA) where: Base-Base interactions energy: -384.459 where: short stacking energy: -181.662 Base-Backbone interact. energy: 0.610 local terms energy: -197.271444 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -46.822 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -344.806375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.806375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.806375 (E_RNA) where: Base-Base interactions energy: -200.842 where: short stacking energy: -110.457 Base-Backbone interact. energy: -0.505 local terms energy: -143.459077 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -231.370167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.370167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.370167 (E_RNA) where: Base-Base interactions energy: -118.001 where: short stacking energy: -58.220 Base-Backbone interact. energy: -1.094 local terms energy: -112.274940 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -20.953 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: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -203.089970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.089970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.089970 (E_RNA) where: Base-Base interactions energy: -74.314 where: short stacking energy: -55.639 Base-Backbone interact. energy: -0.954 local terms energy: -127.821261 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -190.780234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.780234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.780234 (E_RNA) where: Base-Base interactions energy: -69.150 where: short stacking energy: -57.741 Base-Backbone interact. energy: 1.587 local terms energy: -123.217725 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -730.820511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.820511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.820511 (E_RNA) where: Base-Base interactions energy: -506.746 where: short stacking energy: -243.229 Base-Backbone interact. energy: -1.685 local terms energy: -222.388953 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -69.306 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: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -690.946722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.946722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.946722 (E_RNA) where: Base-Base interactions energy: -462.892 where: short stacking energy: -221.546 Base-Backbone interact. energy: -0.187 local terms energy: -227.867043 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -649.148086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.148086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.148086 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -192.873 Base-Backbone interact. energy: -0.452 local terms energy: -208.846665 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -58.270 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: 340 Temperature: 1.050000 Total energy: -607.351741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.351741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.351741 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -185.407 Base-Backbone interact. energy: 0.742 local terms energy: -193.873246 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -46.706 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -633.541645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.541645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.541645 (E_RNA) where: Base-Base interactions energy: -450.737 where: short stacking energy: -181.924 Base-Backbone interact. energy: -0.113 local terms energy: -182.691626 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -53.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -549.367800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.367800 (E_RNA) where: Base-Base interactions energy: -375.313 where: short stacking energy: -168.550 Base-Backbone interact. energy: 0.139 local terms energy: -174.194193 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -38.600 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -338.669721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.669721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.669721 (E_RNA) where: Base-Base interactions energy: -200.376 where: short stacking energy: -99.063 Base-Backbone interact. energy: -1.795 local terms energy: -136.498672 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -18.019 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: 340 Temperature: 1.250000 Total energy: -235.935606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.935606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.935606 (E_RNA) where: Base-Base interactions energy: -114.444 where: short stacking energy: -78.839 Base-Backbone interact. energy: -0.112 local terms energy: -121.380046 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: 1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -209.725594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.725594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.725594 (E_RNA) where: Base-Base interactions energy: -89.966 where: short stacking energy: -56.258 Base-Backbone interact. energy: -1.098 local terms energy: -118.661547 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -181.597016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.597016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.597016 (E_RNA) where: Base-Base interactions energy: -78.857 where: short stacking energy: -59.806 Base-Backbone interact. energy: -0.686 local terms energy: -102.053609 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -736.912040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.912040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.912040 (E_RNA) where: Base-Base interactions energy: -508.924 where: short stacking energy: -232.689 Base-Backbone interact. energy: -0.744 local terms energy: -227.244100 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -62.252 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: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -654.948088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.948088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.948088 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -200.341 Base-Backbone interact. energy: -0.515 local terms energy: -214.072471 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -669.510394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.510394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.510394 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -196.655 Base-Backbone interact. energy: -1.398 local terms energy: -223.365235 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -669.535319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.535319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.535319 (E_RNA) where: Base-Base interactions energy: -465.165 where: short stacking energy: -203.381 Base-Backbone interact. energy: -1.041 local terms energy: -203.329481 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -54.001 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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -595.990035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.990035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.990035 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -167.610 Base-Backbone interact. energy: 1.082 local terms energy: -180.718291 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -37.215 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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -575.709308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.709308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709308 (E_RNA) where: Base-Base interactions energy: -384.395 where: short stacking energy: -176.994 Base-Backbone interact. energy: -0.808 local terms energy: -190.506878 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -50.046 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: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -343.630428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.630428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.630428 (E_RNA) where: Base-Base interactions energy: -197.952 where: short stacking energy: -105.364 Base-Backbone interact. energy: -0.793 local terms energy: -144.885345 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -233.911984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.911984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.911984 (E_RNA) where: Base-Base interactions energy: -101.001 where: short stacking energy: -71.479 Base-Backbone interact. energy: 1.498 local terms energy: -134.409227 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -190.237189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.237189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.237189 (E_RNA) where: Base-Base interactions energy: -73.043 where: short stacking energy: -37.294 Base-Backbone interact. energy: -0.706 local terms energy: -116.488953 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.622 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: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -172.417854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.417854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.417854 (E_RNA) where: Base-Base interactions energy: -48.109 where: short stacking energy: -36.170 Base-Backbone interact. energy: 1.833 local terms energy: -126.142059 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: 2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -717.136119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.136119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.136119 (E_RNA) where: Base-Base interactions energy: -495.967 where: short stacking energy: -228.438 Base-Backbone interact. energy: -0.659 local terms energy: -220.510903 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -62.393 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: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -672.117972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.117972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.117972 (E_RNA) where: Base-Base interactions energy: -452.796 where: short stacking energy: -203.565 Base-Backbone interact. energy: -0.020 local terms energy: -219.302182 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -668.926779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.926779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.926779 (E_RNA) where: Base-Base interactions energy: -456.377 where: short stacking energy: -191.990 Base-Backbone interact. energy: 1.053 local terms energy: -213.602349 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -652.069121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.069121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.069121 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -200.367 Base-Backbone interact. energy: -0.376 local terms energy: -208.792494 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -54.881 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -563.465451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.465451 (E_RNA) where: Base-Base interactions energy: -373.170 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.962 local terms energy: -189.333593 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -42.824 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: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -570.672941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.672941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.672941 (E_RNA) where: Base-Base interactions energy: -394.717 where: short stacking energy: -152.456 Base-Backbone interact. energy: 0.122 local terms energy: -176.077900 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -363.516658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.516658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.516658 (E_RNA) where: Base-Base interactions energy: -218.219 where: short stacking energy: -118.427 Base-Backbone interact. energy: 2.087 local terms energy: -147.384280 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -24.745 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: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -266.971051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.971051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.971051 (E_RNA) where: Base-Base interactions energy: -129.973 where: short stacking energy: -81.732 Base-Backbone interact. energy: -1.414 local terms energy: -135.584442 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -14.760 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: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -239.388506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.388506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.388506 (E_RNA) where: Base-Base interactions energy: -120.988 where: short stacking energy: -78.045 Base-Backbone interact. energy: 5.180 local terms energy: -123.581357 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -185.388430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.388430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.388430 (E_RNA) where: Base-Base interactions energy: -60.734 where: short stacking energy: -54.904 Base-Backbone interact. energy: -2.529 local terms energy: -122.125306 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -3.454 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: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -727.696051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.696051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.696051 (E_RNA) where: Base-Base interactions energy: -501.488 where: short stacking energy: -235.799 Base-Backbone interact. energy: -0.018 local terms energy: -226.190142 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -65.458 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -664.468455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.468455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.468455 (E_RNA) where: Base-Base interactions energy: -460.497 where: short stacking energy: -201.645 Base-Backbone interact. energy: -0.284 local terms energy: -203.687749 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -63.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -657.733530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.733530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.733530 (E_RNA) where: Base-Base interactions energy: -476.218 where: short stacking energy: -191.775 Base-Backbone interact. energy: -0.067 local terms energy: -181.447888 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -47.001 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -642.694627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.694627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.694627 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -191.439 Base-Backbone interact. energy: -0.206 local terms energy: -209.568195 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -51.762 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: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -616.599826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.599826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.599826 (E_RNA) where: Base-Base interactions energy: -422.438 where: short stacking energy: -189.494 Base-Backbone interact. energy: -0.573 local terms energy: -193.589173 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -543.411136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.411136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.411136 (E_RNA) where: Base-Base interactions energy: -371.433 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.166 local terms energy: -171.812694 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -36.403 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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -352.969377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.969377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.969377 (E_RNA) where: Base-Base interactions energy: -201.639 where: short stacking energy: -106.728 Base-Backbone interact. energy: 2.046 local terms energy: -153.375902 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -239.046492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.046492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.046492 (E_RNA) where: Base-Base interactions energy: -107.881 where: short stacking energy: -63.010 Base-Backbone interact. energy: 0.532 local terms energy: -131.697816 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -220.773954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.773954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.773954 (E_RNA) where: Base-Base interactions energy: -96.401 where: short stacking energy: -58.701 Base-Backbone interact. energy: 0.085 local terms energy: -124.457738 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -189.138985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.138985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.138985 (E_RNA) where: Base-Base interactions energy: -72.713 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.614 local terms energy: -115.811778 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -3.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -727.402420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.402420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.402420 (E_RNA) where: Base-Base interactions energy: -502.447 where: short stacking energy: -227.600 Base-Backbone interact. energy: -0.288 local terms energy: -224.666610 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -61.229 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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -653.851401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.851401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.851401 (E_RNA) where: Base-Base interactions energy: -427.239 where: short stacking energy: -199.395 Base-Backbone interact. energy: -1.287 local terms energy: -225.324739 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -61.825 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: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -659.323490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.323490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.323490 (E_RNA) where: Base-Base interactions energy: -456.184 where: short stacking energy: -212.602 Base-Backbone interact. energy: -0.281 local terms energy: -202.859343 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -56.285 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: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -650.287322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.287322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.287322 (E_RNA) where: Base-Base interactions energy: -465.168 where: short stacking energy: -190.060 Base-Backbone interact. energy: 0.432 local terms energy: -185.550765 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -46.316 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -595.844131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.844131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.844131 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -182.851 Base-Backbone interact. energy: 1.643 local terms energy: -201.715265 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -45.835 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: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -580.280899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.280899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.280899 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -174.445 Base-Backbone interact. energy: 2.072 local terms energy: -191.555834 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -416.389296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.389296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.389296 (E_RNA) where: Base-Base interactions energy: -255.695 where: short stacking energy: -134.589 Base-Backbone interact. energy: -0.650 local terms energy: -160.044695 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -211.473159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.473159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.473159 (E_RNA) where: Base-Base interactions energy: -79.231 where: short stacking energy: -79.431 Base-Backbone interact. energy: 0.852 local terms energy: -133.094314 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -16.382 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -212.020761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.020761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.020761 (E_RNA) where: Base-Base interactions energy: -90.059 where: short stacking energy: -64.031 Base-Backbone interact. energy: -1.061 local terms energy: -120.900807 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -188.390803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.390803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.390803 (E_RNA) where: Base-Base interactions energy: -89.153 where: short stacking energy: -49.292 Base-Backbone interact. energy: 1.189 local terms energy: -100.426708 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: 2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -727.188104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.188104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.188104 (E_RNA) where: Base-Base interactions energy: -510.033 where: short stacking energy: -237.976 Base-Backbone interact. energy: -0.780 local terms energy: -216.375581 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -677.124618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.124618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.124618 (E_RNA) where: Base-Base interactions energy: -473.581 where: short stacking energy: -206.366 Base-Backbone interact. energy: -0.199 local terms energy: -203.345261 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -57.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -650.707022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.707022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.707022 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -206.877 Base-Backbone interact. energy: -0.794 local terms energy: -215.981327 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -61.186 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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -663.877531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.877531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.877531 (E_RNA) where: Base-Base interactions energy: -450.855 where: short stacking energy: -181.574 Base-Backbone interact. energy: -1.487 local terms energy: -211.535147 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -561.759126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759126 (E_RNA) where: Base-Base interactions energy: -380.077 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.199 local terms energy: -181.483559 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -544.548934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.548934 (E_RNA) where: Base-Base interactions energy: -381.404 where: short stacking energy: -171.741 Base-Backbone interact. energy: -2.339 local terms energy: -160.806148 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -33.296 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: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -439.456781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.456781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.456781 (E_RNA) where: Base-Base interactions energy: -292.741 where: short stacking energy: -132.741 Base-Backbone interact. energy: -0.921 local terms energy: -145.795009 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -222.509807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.509807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.509807 (E_RNA) where: Base-Base interactions energy: -93.279 where: short stacking energy: -78.651 Base-Backbone interact. energy: 0.928 local terms energy: -130.158976 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -18.629 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -208.028510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.028510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.028510 (E_RNA) where: Base-Base interactions energy: -92.192 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.441 local terms energy: -115.395534 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -214.464810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.464810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.464810 (E_RNA) where: Base-Base interactions energy: -106.614 where: short stacking energy: -78.699 Base-Backbone interact. energy: 0.879 local terms energy: -108.729574 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -732.112118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.112118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.112118 (E_RNA) where: Base-Base interactions energy: -493.161 where: short stacking energy: -229.362 Base-Backbone interact. energy: -0.183 local terms energy: -238.768055 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -68.085 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: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -688.328406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.328406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.328406 (E_RNA) where: Base-Base interactions energy: -458.196 where: short stacking energy: -219.470 Base-Backbone interact. energy: -0.798 local terms energy: -229.334139 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -683.045524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.045524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.045524 (E_RNA) where: Base-Base interactions energy: -475.778 where: short stacking energy: -198.233 Base-Backbone interact. energy: -1.145 local terms energy: -206.121884 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -636.554038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.554038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.554038 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -201.405 Base-Backbone interact. energy: -1.213 local terms energy: -205.214103 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -59.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -564.457785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.457785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.457785 (E_RNA) where: Base-Base interactions energy: -386.385 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.675 local terms energy: -177.398292 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -545.063485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.063485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.063485 (E_RNA) where: Base-Base interactions energy: -360.233 where: short stacking energy: -158.784 Base-Backbone interact. energy: 2.244 local terms energy: -187.075046 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -43.533 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: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -457.108876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.108876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.108876 (E_RNA) where: Base-Base interactions energy: -297.459 where: short stacking energy: -129.833 Base-Backbone interact. energy: 1.239 local terms energy: -160.889326 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -203.713552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.713552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.713552 (E_RNA) where: Base-Base interactions energy: -74.949 where: short stacking energy: -54.277 Base-Backbone interact. energy: -0.751 local terms energy: -128.013733 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: 3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -236.764692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.764692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.764692 (E_RNA) where: Base-Base interactions energy: -118.688 where: short stacking energy: -84.060 Base-Backbone interact. energy: -0.610 local terms energy: -117.466652 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -14.523 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -185.561757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.561757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.561757 (E_RNA) where: Base-Base interactions energy: -64.934 where: short stacking energy: -55.122 Base-Backbone interact. energy: -0.829 local terms energy: -119.799357 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -714.794520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.794520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.794520 (E_RNA) where: Base-Base interactions energy: -491.489 where: short stacking energy: -223.186 Base-Backbone interact. energy: -0.693 local terms energy: -222.612852 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -62.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -683.289766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.289766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.289766 (E_RNA) where: Base-Base interactions energy: -460.919 where: short stacking energy: -214.728 Base-Backbone interact. energy: -0.468 local terms energy: -221.902248 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -58.161 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -692.270529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.270529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.270529 (E_RNA) where: Base-Base interactions energy: -472.797 where: short stacking energy: -193.917 Base-Backbone interact. energy: 0.571 local terms energy: -220.044283 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -60.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -631.825824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.825824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.825824 (E_RNA) where: Base-Base interactions energy: -421.800 where: short stacking energy: -182.530 Base-Backbone interact. energy: -1.120 local terms energy: -208.905773 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -57.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -561.392138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.392138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.392138 (E_RNA) where: Base-Base interactions energy: -378.253 where: short stacking energy: -153.879 Base-Backbone interact. energy: 0.717 local terms energy: -183.855884 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -32.611 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: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -534.652686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.652686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.652686 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.773 local terms energy: -168.243438 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -489.512162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.512162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.512162 (E_RNA) where: Base-Base interactions energy: -336.044 where: short stacking energy: -139.650 Base-Backbone interact. energy: -0.372 local terms energy: -153.095884 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -223.710214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.710214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.710214 (E_RNA) where: Base-Base interactions energy: -82.001 where: short stacking energy: -59.916 Base-Backbone interact. energy: -1.433 local terms energy: -140.275495 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -20.373 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -208.597397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.597397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.597397 (E_RNA) where: Base-Base interactions energy: -78.299 where: short stacking energy: -76.187 Base-Backbone interact. energy: -0.142 local terms energy: -130.156129 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -178.985624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.985624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.985624 (E_RNA) where: Base-Base interactions energy: -62.056 where: short stacking energy: -44.817 Base-Backbone interact. energy: -0.633 local terms energy: -116.297133 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: 4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -695.970387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.970387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.970387 (E_RNA) where: Base-Base interactions energy: -480.483 where: short stacking energy: -223.631 Base-Backbone interact. energy: -0.040 local terms energy: -215.447445 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -58.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -726.895292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.895292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.895292 (E_RNA) where: Base-Base interactions energy: -499.629 where: short stacking energy: -231.807 Base-Backbone interact. energy: -0.083 local terms energy: -227.182726 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -66.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -658.689620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.689620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.689620 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -186.504 Base-Backbone interact. energy: -0.494 local terms energy: -211.116559 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -58.049 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: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -675.973077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.973077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.973077 (E_RNA) where: Base-Base interactions energy: -463.170 where: short stacking energy: -193.800 Base-Backbone interact. energy: -0.075 local terms energy: -212.727342 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -563.453702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.453702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.453702 (E_RNA) where: Base-Base interactions energy: -376.528 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.602 local terms energy: -186.324542 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -559.479922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.479922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.479922 (E_RNA) where: Base-Base interactions energy: -375.955 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.597 local terms energy: -182.927354 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -491.520069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.520069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.520069 (E_RNA) where: Base-Base interactions energy: -343.267 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.367 local terms energy: -147.886663 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -201.215687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.215687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.215687 (E_RNA) where: Base-Base interactions energy: -82.698 where: short stacking energy: -64.914 Base-Backbone interact. energy: -0.867 local terms energy: -117.650886 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -189.936968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.936968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.936968 (E_RNA) where: Base-Base interactions energy: -71.905 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.438 local terms energy: -117.594336 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: 0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -190.876518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.876518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.876518 (E_RNA) where: Base-Base interactions energy: -70.240 where: short stacking energy: -57.402 Base-Backbone interact. energy: -0.976 local terms energy: -119.659964 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: 3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -686.281419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.281419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.281419 (E_RNA) where: Base-Base interactions energy: -460.418 where: short stacking energy: -215.753 Base-Backbone interact. energy: -0.242 local terms energy: -225.621385 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -721.149617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.149617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.149617 (E_RNA) where: Base-Base interactions energy: -488.311 where: short stacking energy: -237.845 Base-Backbone interact. energy: -0.299 local terms energy: -232.539990 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -64.637 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: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -650.983390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.983390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.983390 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -200.817 Base-Backbone interact. energy: -1.496 local terms energy: -211.494391 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -62.154 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -641.004803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.004803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.004803 (E_RNA) where: Base-Base interactions energy: -454.173 where: short stacking energy: -181.423 Base-Backbone interact. energy: -0.488 local terms energy: -186.343849 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -48.202 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: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -548.809436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.809436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.809436 (E_RNA) where: Base-Base interactions energy: -361.537 where: short stacking energy: -163.994 Base-Backbone interact. energy: -1.053 local terms energy: -186.219642 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -571.487891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.487891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.487891 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -181.341 Base-Backbone interact. energy: -0.147 local terms energy: -180.451447 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -483.172007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.172007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.172007 (E_RNA) where: Base-Base interactions energy: -326.448 where: short stacking energy: -141.898 Base-Backbone interact. energy: 0.077 local terms energy: -156.800948 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -29.652 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: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -221.719513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.719513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.719513 (E_RNA) where: Base-Base interactions energy: -91.678 where: short stacking energy: -64.538 Base-Backbone interact. energy: -1.651 local terms energy: -128.389906 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -202.991225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.991225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.991225 (E_RNA) where: Base-Base interactions energy: -74.439 where: short stacking energy: -55.057 Base-Backbone interact. energy: -0.008 local terms energy: -128.544397 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -18.128 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: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -181.583352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.583352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.583352 (E_RNA) where: Base-Base interactions energy: -81.990 where: short stacking energy: -72.315 Base-Backbone interact. energy: 1.561 local terms energy: -101.154680 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -6.527 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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -742.163498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.163498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.163498 (E_RNA) where: Base-Base interactions energy: -512.190 where: short stacking energy: -233.553 Base-Backbone interact. energy: -0.251 local terms energy: -229.723097 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -71.529 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: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -672.866641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.866641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.866641 (E_RNA) where: Base-Base interactions energy: -448.713 where: short stacking energy: -206.819 Base-Backbone interact. energy: -0.953 local terms energy: -223.200469 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -674.126826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.126826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.126826 (E_RNA) where: Base-Base interactions energy: -460.403 where: short stacking energy: -191.130 Base-Backbone interact. energy: -0.327 local terms energy: -213.397287 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -55.632 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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -642.967831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.967831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.967831 (E_RNA) where: Base-Base interactions energy: -443.373 where: short stacking energy: -197.064 Base-Backbone interact. energy: -0.084 local terms energy: -199.510384 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -56.794 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: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -540.681902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.681902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.681902 (E_RNA) where: Base-Base interactions energy: -375.832 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.719 local terms energy: -164.130167 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -39.553 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: 350 Temperature: 1.150000 Total energy: -548.980062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.980062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.980062 (E_RNA) where: Base-Base interactions energy: -365.889 where: short stacking energy: -151.958 Base-Backbone interact. energy: 0.602 local terms energy: -183.693212 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -38.966 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: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -488.222206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.222206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.222206 (E_RNA) where: Base-Base interactions energy: -332.780 where: short stacking energy: -151.676 Base-Backbone interact. energy: 0.363 local terms energy: -155.804375 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -43.187 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: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -245.325677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.325677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.325677 (E_RNA) where: Base-Base interactions energy: -111.489 where: short stacking energy: -55.268 Base-Backbone interact. energy: -1.538 local terms energy: -132.299455 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -180.810443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.810443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.810443 (E_RNA) where: Base-Base interactions energy: -55.947 where: short stacking energy: -44.183 Base-Backbone interact. energy: 0.892 local terms energy: -125.755248 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -18.202 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: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -179.804139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.804139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.804139 (E_RNA) where: Base-Base interactions energy: -68.975 where: short stacking energy: -55.020 Base-Backbone interact. energy: -0.815 local terms energy: -110.014385 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -5.504 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -734.933030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.933030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.933030 (E_RNA) where: Base-Base interactions energy: -504.455 where: short stacking energy: -229.930 Base-Backbone interact. energy: 0.661 local terms energy: -231.139308 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -67.896 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: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -693.191348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.191348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.191348 (E_RNA) where: Base-Base interactions energy: -480.966 where: short stacking energy: -192.153 Base-Backbone interact. energy: -0.838 local terms energy: -211.387979 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -673.908363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.908363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.908363 (E_RNA) where: Base-Base interactions energy: -468.879 where: short stacking energy: -197.372 Base-Backbone interact. energy: -0.142 local terms energy: -204.887771 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -636.962618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.962618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.962618 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -189.469 Base-Backbone interact. energy: -0.153 local terms energy: -210.928349 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -59.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -564.121994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.121994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.121994 (E_RNA) where: Base-Base interactions energy: -387.542 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.268 local terms energy: -176.312581 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -575.915636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.915636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.915636 (E_RNA) where: Base-Base interactions energy: -394.582 where: short stacking energy: -174.259 Base-Backbone interact. energy: -0.169 local terms energy: -181.164941 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.845 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: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -488.053947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.053947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.053947 (E_RNA) where: Base-Base interactions energy: -325.414 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.444 local terms energy: -162.195825 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -200.865135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.865135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.865135 (E_RNA) where: Base-Base interactions energy: -75.690 where: short stacking energy: -63.573 Base-Backbone interact. energy: -0.223 local terms energy: -124.952994 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -28.436 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -209.494196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.494196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.494196 (E_RNA) where: Base-Base interactions energy: -86.355 where: short stacking energy: -55.026 Base-Backbone interact. energy: -1.845 local terms energy: -121.294138 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: 0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -192.525211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.525211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.525211 (E_RNA) where: Base-Base interactions energy: -80.797 where: short stacking energy: -63.868 Base-Backbone interact. energy: -1.514 local terms energy: -110.213878 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -749.708368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.708368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.708368 (E_RNA) where: Base-Base interactions energy: -518.329 where: short stacking energy: -242.416 Base-Backbone interact. energy: 0.639 local terms energy: -232.018472 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -63.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -695.159783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.159783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.159783 (E_RNA) where: Base-Base interactions energy: -487.880 where: short stacking energy: -203.390 Base-Backbone interact. energy: 0.724 local terms energy: -208.002963 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -56.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -699.470880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.470880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.470880 (E_RNA) where: Base-Base interactions energy: -484.950 where: short stacking energy: -225.234 Base-Backbone interact. energy: -0.025 local terms energy: -214.495693 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -61.249 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: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -620.912432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.912432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.912432 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -191.029 Base-Backbone interact. energy: -0.462 local terms energy: -191.993337 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -544.524247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.524247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.524247 (E_RNA) where: Base-Base interactions energy: -366.914 where: short stacking energy: -164.940 Base-Backbone interact. energy: 0.667 local terms energy: -178.277779 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -541.612582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.612582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.612582 (E_RNA) where: Base-Base interactions energy: -363.594 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.592 local terms energy: -177.426426 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -506.172771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.172771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.172771 (E_RNA) where: Base-Base interactions energy: -330.543 where: short stacking energy: -149.418 Base-Backbone interact. energy: -0.217 local terms energy: -175.413207 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -37.066 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: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -234.692314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.692314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.692314 (E_RNA) where: Base-Base interactions energy: -102.831 where: short stacking energy: -83.057 Base-Backbone interact. energy: -0.245 local terms energy: -131.616774 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -198.913870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.913870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.913870 (E_RNA) where: Base-Base interactions energy: -67.282 where: short stacking energy: -60.589 Base-Backbone interact. energy: 0.945 local terms energy: -132.577256 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: 0.191 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: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -180.314146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.314146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.314146 (E_RNA) where: Base-Base interactions energy: -74.644 where: short stacking energy: -52.770 Base-Backbone interact. energy: -1.424 local terms energy: -104.245937 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -17.836 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -726.260265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.260265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.260265 (E_RNA) where: Base-Base interactions energy: -495.627 where: short stacking energy: -232.955 Base-Backbone interact. energy: -0.959 local terms energy: -229.674178 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -691.987362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.987362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.987362 (E_RNA) where: Base-Base interactions energy: -480.943 where: short stacking energy: -217.622 Base-Backbone interact. energy: -1.582 local terms energy: -209.462225 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -66.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -684.915333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.915333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.915333 (E_RNA) where: Base-Base interactions energy: -473.729 where: short stacking energy: -192.419 Base-Backbone interact. energy: -0.322 local terms energy: -210.864376 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -57.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -609.980977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.980977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.980977 (E_RNA) where: Base-Base interactions energy: -416.804 where: short stacking energy: -178.088 Base-Backbone interact. energy: -1.775 local terms energy: -191.402118 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -51.720 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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -564.827648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.827648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.827648 (E_RNA) where: Base-Base interactions energy: -383.014 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.319 local terms energy: -181.494278 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -568.537201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.537201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.537201 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.565 local terms energy: -175.533407 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -491.704545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.704545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.704545 (E_RNA) where: Base-Base interactions energy: -319.384 where: short stacking energy: -146.248 Base-Backbone interact. energy: -1.743 local terms energy: -170.577456 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -223.873831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.873831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.873831 (E_RNA) where: Base-Base interactions energy: -77.418 where: short stacking energy: -71.540 Base-Backbone interact. energy: -0.226 local terms energy: -146.229743 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -184.658232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.658232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.658232 (E_RNA) where: Base-Base interactions energy: -59.747 where: short stacking energy: -57.836 Base-Backbone interact. energy: -0.501 local terms energy: -124.410353 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -0.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -192.096746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.096746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.096746 (E_RNA) where: Base-Base interactions energy: -70.403 where: short stacking energy: -55.143 Base-Backbone interact. energy: -0.525 local terms energy: -121.168306 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: 3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -730.341378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.341378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.341378 (E_RNA) where: Base-Base interactions energy: -496.823 where: short stacking energy: -228.333 Base-Backbone interact. energy: -0.166 local terms energy: -233.352535 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -676.444347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.444347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.444347 (E_RNA) where: Base-Base interactions energy: -462.807 where: short stacking energy: -208.798 Base-Backbone interact. energy: -0.847 local terms energy: -212.790694 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -651.151411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.151411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.151411 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -189.148 Base-Backbone interact. energy: -0.931 local terms energy: -206.868942 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -52.733 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: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -662.284773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.284773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.284773 (E_RNA) where: Base-Base interactions energy: -462.396 where: short stacking energy: -192.096 Base-Backbone interact. energy: -0.988 local terms energy: -198.900222 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -580.328273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.328273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328273 (E_RNA) where: Base-Base interactions energy: -396.269 where: short stacking energy: -160.617 Base-Backbone interact. energy: -1.915 local terms energy: -182.144155 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -548.481824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.481824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.481824 (E_RNA) where: Base-Base interactions energy: -347.446 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.409 local terms energy: -200.626562 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -497.030042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.030042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.030042 (E_RNA) where: Base-Base interactions energy: -322.869 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.728 local terms energy: -173.432365 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -225.777135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.777135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.777135 (E_RNA) where: Base-Base interactions energy: -101.298 where: short stacking energy: -52.824 Base-Backbone interact. energy: 2.292 local terms energy: -126.771772 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: 11.803 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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -218.021679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.021679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.021679 (E_RNA) where: Base-Base interactions energy: -92.774 where: short stacking energy: -65.782 Base-Backbone interact. energy: 2.652 local terms energy: -127.899961 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -7.086 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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -196.147930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.147930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.147930 (E_RNA) where: Base-Base interactions energy: -59.719 where: short stacking energy: -56.035 Base-Backbone interact. energy: 1.109 local terms energy: -137.537406 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -13.400 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -731.710873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.710873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.710873 (E_RNA) where: Base-Base interactions energy: -504.449 where: short stacking energy: -246.029 Base-Backbone interact. energy: -0.042 local terms energy: -227.220043 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -71.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -668.052306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.052306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.052306 (E_RNA) where: Base-Base interactions energy: -464.163 where: short stacking energy: -207.067 Base-Backbone interact. energy: -1.325 local terms energy: -202.564213 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -638.889046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.889046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.889046 (E_RNA) where: Base-Base interactions energy: -451.018 where: short stacking energy: -197.152 Base-Backbone interact. energy: 2.095 local terms energy: -189.966061 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -608.667153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.667153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.667153 (E_RNA) where: Base-Base interactions energy: -399.387 where: short stacking energy: -166.778 Base-Backbone interact. energy: 0.834 local terms energy: -210.114633 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -663.251322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.251322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.251322 (E_RNA) where: Base-Base interactions energy: -458.645 where: short stacking energy: -196.119 Base-Backbone interact. energy: -3.243 local terms energy: -201.363770 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -60.989 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: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -510.363716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.363716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.363716 (E_RNA) where: Base-Base interactions energy: -325.505 where: short stacking energy: -149.139 Base-Backbone interact. energy: 0.579 local terms energy: -185.438454 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -532.801784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.801784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.801784 (E_RNA) where: Base-Base interactions energy: -364.761 where: short stacking energy: -162.672 Base-Backbone interact. energy: -1.413 local terms energy: -166.627019 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -47.005 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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -273.510167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.510167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.510167 (E_RNA) where: Base-Base interactions energy: -134.247 where: short stacking energy: -94.843 Base-Backbone interact. energy: -0.582 local terms energy: -138.681086 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -10.100 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: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -218.675634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.675634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.675634 (E_RNA) where: Base-Base interactions energy: -114.019 where: short stacking energy: -83.414 Base-Backbone interact. energy: -2.731 local terms energy: -101.925615 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -199.452443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.452443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.452443 (E_RNA) where: Base-Base interactions energy: -85.741 where: short stacking energy: -62.457 Base-Backbone interact. energy: 0.291 local terms energy: -114.002793 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -727.574316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.574316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.574316 (E_RNA) where: Base-Base interactions energy: -494.752 where: short stacking energy: -226.213 Base-Backbone interact. energy: -0.164 local terms energy: -232.658328 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -68.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -672.286754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.286754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.286754 (E_RNA) where: Base-Base interactions energy: -464.207 where: short stacking energy: -195.529 Base-Backbone interact. energy: 1.199 local terms energy: -209.278989 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -671.253861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.253861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.253861 (E_RNA) where: Base-Base interactions energy: -450.644 where: short stacking energy: -213.932 Base-Backbone interact. energy: 0.093 local terms energy: -220.702738 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -60.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -610.221564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.221564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.221564 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.614 local terms energy: -198.236488 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -668.043384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.043384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.043384 (E_RNA) where: Base-Base interactions energy: -454.271 where: short stacking energy: -193.754 Base-Backbone interact. energy: 1.848 local terms energy: -215.619507 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -63.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -491.225860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.225860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.225860 (E_RNA) where: Base-Base interactions energy: -308.073 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.168 local terms energy: -182.985285 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -33.989 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: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -533.447535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.447535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.447535 (E_RNA) where: Base-Base interactions energy: -346.391 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.788 local terms energy: -186.268239 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -44.648 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: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -270.660860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.660860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.660860 (E_RNA) where: Base-Base interactions energy: -126.560 where: short stacking energy: -83.938 Base-Backbone interact. energy: 0.751 local terms energy: -144.851627 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -194.115993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.115993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.115993 (E_RNA) where: Base-Base interactions energy: -74.937 where: short stacking energy: -67.279 Base-Backbone interact. energy: 0.058 local terms energy: -119.237208 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: 4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -175.107298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.107298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.107298 (E_RNA) where: Base-Base interactions energy: -59.729 where: short stacking energy: -48.858 Base-Backbone interact. energy: 0.609 local terms energy: -115.987146 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -18.751 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -723.065117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.065117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.065117 (E_RNA) where: Base-Base interactions energy: -496.021 where: short stacking energy: -221.858 Base-Backbone interact. energy: -0.379 local terms energy: -226.664973 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -62.923 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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -700.525200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.525200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.525200 (E_RNA) where: Base-Base interactions energy: -464.807 where: short stacking energy: -223.266 Base-Backbone interact. energy: -0.835 local terms energy: -234.883818 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -67.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -649.105803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.105803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.105803 (E_RNA) where: Base-Base interactions energy: -449.354 where: short stacking energy: -204.885 Base-Backbone interact. energy: -0.882 local terms energy: -198.869940 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -615.063786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.063786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.063786 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -176.029 Base-Backbone interact. energy: -1.053 local terms energy: -196.953968 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -642.665294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.665294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.665294 (E_RNA) where: Base-Base interactions energy: -448.866 where: short stacking energy: -178.911 Base-Backbone interact. energy: 0.314 local terms energy: -194.112857 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.500 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: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -523.327058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.327058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.327058 (E_RNA) where: Base-Base interactions energy: -352.900 where: short stacking energy: -147.322 Base-Backbone interact. energy: -0.975 local terms energy: -169.452591 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -477.808468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.808468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.808468 (E_RNA) where: Base-Base interactions energy: -303.508 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.572 local terms energy: -173.728695 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -266.261347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.261347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.261347 (E_RNA) where: Base-Base interactions energy: -140.747 where: short stacking energy: -71.803 Base-Backbone interact. energy: -0.009 local terms energy: -125.505390 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -203.140051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.140051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.140051 (E_RNA) where: Base-Base interactions energy: -93.817 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.520 local terms energy: -108.803112 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -188.135409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.135409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.135409 (E_RNA) where: Base-Base interactions energy: -80.654 where: short stacking energy: -51.781 Base-Backbone interact. energy: 0.530 local terms energy: -108.011250 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -23.332 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: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -735.069646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.069646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.069646 (E_RNA) where: Base-Base interactions energy: -503.347 where: short stacking energy: -235.305 Base-Backbone interact. energy: -0.293 local terms energy: -231.429960 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -68.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -679.766691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.766691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.766691 (E_RNA) where: Base-Base interactions energy: -467.969 where: short stacking energy: -219.768 Base-Backbone interact. energy: -0.300 local terms energy: -211.498064 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -648.747450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.747450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.747450 (E_RNA) where: Base-Base interactions energy: -445.025 where: short stacking energy: -188.212 Base-Backbone interact. energy: -0.745 local terms energy: -202.977214 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -622.693916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.693916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.693916 (E_RNA) where: Base-Base interactions energy: -428.841 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.929 local terms energy: -192.924309 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -46.489 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: 358 Temperature: 1.100000 Total energy: -661.747677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.747677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.747677 (E_RNA) where: Base-Base interactions energy: -463.494 where: short stacking energy: -201.390 Base-Backbone interact. energy: -0.438 local terms energy: -197.815881 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -540.176082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.176082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.176082 (E_RNA) where: Base-Base interactions energy: -353.884 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.422 local terms energy: -185.870651 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -485.188992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.188992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.188992 (E_RNA) where: Base-Base interactions energy: -321.416 where: short stacking energy: -144.965 Base-Backbone interact. energy: -0.243 local terms energy: -163.530750 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -266.081215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.081215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.081215 (E_RNA) where: Base-Base interactions energy: -130.585 where: short stacking energy: -87.492 Base-Backbone interact. energy: 0.183 local terms energy: -135.678944 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: 0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -183.369942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.369942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.369942 (E_RNA) where: Base-Base interactions energy: -60.198 where: short stacking energy: -51.051 Base-Backbone interact. energy: -0.668 local terms energy: -122.503891 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: 7.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -226.782447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.782447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.782447 (E_RNA) where: Base-Base interactions energy: -101.677 where: short stacking energy: -73.164 Base-Backbone interact. energy: 0.936 local terms energy: -126.041669 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -16.182 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: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -732.937009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.937009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.937009 (E_RNA) where: Base-Base interactions energy: -504.522 where: short stacking energy: -235.021 Base-Backbone interact. energy: -0.479 local terms energy: -227.936140 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -67.648 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -697.523834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.523834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.523834 (E_RNA) where: Base-Base interactions energy: -474.955 where: short stacking energy: -226.523 Base-Backbone interact. energy: -0.135 local terms energy: -222.433708 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -64.548 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -647.214166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.214166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.214166 (E_RNA) where: Base-Base interactions energy: -440.102 where: short stacking energy: -189.467 Base-Backbone interact. energy: 0.261 local terms energy: -207.373214 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -682.730575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.730575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.730575 (E_RNA) where: Base-Base interactions energy: -471.948 where: short stacking energy: -195.814 Base-Backbone interact. energy: -0.961 local terms energy: -209.821185 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -640.684151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.684151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.684151 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -184.651 Base-Backbone interact. energy: -1.121 local terms energy: -204.270851 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -53.350 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: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -535.365757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.365757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.365757 (E_RNA) where: Base-Base interactions energy: -356.771 where: short stacking energy: -153.249 Base-Backbone interact. energy: 0.364 local terms energy: -178.959208 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -457.408651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.408651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.408651 (E_RNA) where: Base-Base interactions energy: -300.929 where: short stacking energy: -128.265 Base-Backbone interact. energy: -0.342 local terms energy: -156.137332 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -30.808 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -257.098991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.098991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.098991 (E_RNA) where: Base-Base interactions energy: -123.989 where: short stacking energy: -75.143 Base-Backbone interact. energy: -1.156 local terms energy: -131.954095 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -22.158 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: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -198.826900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.826900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.826900 (E_RNA) where: Base-Base interactions energy: -77.638 where: short stacking energy: -69.350 Base-Backbone interact. energy: -0.533 local terms energy: -120.655573 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -1.724 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: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -196.778826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.778826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.778826 (E_RNA) where: Base-Base interactions energy: -87.926 where: short stacking energy: -49.655 Base-Backbone interact. energy: 0.861 local terms energy: -109.713393 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: 7.509 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: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -740.115730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.115730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.115730 (E_RNA) where: Base-Base interactions energy: -508.397 where: short stacking energy: -235.297 Base-Backbone interact. energy: -0.567 local terms energy: -231.151546 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -69.509 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -696.617473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.617473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.617473 (E_RNA) where: Base-Base interactions energy: -470.740 where: short stacking energy: -227.207 Base-Backbone interact. energy: -1.783 local terms energy: -224.094122 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -65.645 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: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -667.106291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.106291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.106291 (E_RNA) where: Base-Base interactions energy: -467.366 where: short stacking energy: -201.075 Base-Backbone interact. energy: 1.011 local terms energy: -200.751345 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -626.806055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.806055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.806055 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -163.021 Base-Backbone interact. energy: -1.603 local terms energy: -205.618085 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -613.958222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.958222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.958222 (E_RNA) where: Base-Base interactions energy: -418.778 where: short stacking energy: -195.204 Base-Backbone interact. energy: -0.378 local terms energy: -194.802033 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -60.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -563.300738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.300738 (E_RNA) where: Base-Base interactions energy: -385.837 where: short stacking energy: -156.970 Base-Backbone interact. energy: -1.362 local terms energy: -176.101601 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -38.904 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: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -504.128841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.128841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.128841 (E_RNA) where: Base-Base interactions energy: -323.281 where: short stacking energy: -148.746 Base-Backbone interact. energy: -1.600 local terms energy: -179.247712 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -43.980 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: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -249.659480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.659480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.659480 (E_RNA) where: Base-Base interactions energy: -127.954 where: short stacking energy: -68.249 Base-Backbone interact. energy: -0.876 local terms energy: -120.829537 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: 0.027 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: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -192.076018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.076018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.076018 (E_RNA) where: Base-Base interactions energy: -73.827 where: short stacking energy: -66.443 Base-Backbone interact. energy: -1.001 local terms energy: -117.247482 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: 2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -197.199114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.199114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.199114 (E_RNA) where: Base-Base interactions energy: -76.460 where: short stacking energy: -62.829 Base-Backbone interact. energy: 1.504 local terms energy: -122.243186 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -744.221195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.221195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.221195 (E_RNA) where: Base-Base interactions energy: -511.737 where: short stacking energy: -231.925 Base-Backbone interact. energy: -0.323 local terms energy: -232.161121 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -63.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -696.856492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.856492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.856492 (E_RNA) where: Base-Base interactions energy: -468.331 where: short stacking energy: -216.565 Base-Backbone interact. energy: -1.384 local terms energy: -227.141445 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -672.591022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.591022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.591022 (E_RNA) where: Base-Base interactions energy: -476.864 where: short stacking energy: -196.036 Base-Backbone interact. energy: -0.897 local terms energy: -194.829801 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -635.571162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.571162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.571162 (E_RNA) where: Base-Base interactions energy: -448.652 where: short stacking energy: -185.079 Base-Backbone interact. energy: 1.707 local terms energy: -188.626307 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -607.533165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.533165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.533165 (E_RNA) where: Base-Base interactions energy: -411.989 where: short stacking energy: -173.905 Base-Backbone interact. energy: -0.061 local terms energy: -195.482413 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -523.864367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.864367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.864367 (E_RNA) where: Base-Base interactions energy: -347.428 where: short stacking energy: -153.390 Base-Backbone interact. energy: 1.461 local terms energy: -177.897990 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -568.975737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.975737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.975737 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -180.447 Base-Backbone interact. energy: -1.181 local terms energy: -177.413382 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -262.136618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.136618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.136618 (E_RNA) where: Base-Base interactions energy: -138.586 where: short stacking energy: -67.789 Base-Backbone interact. energy: 0.541 local terms energy: -124.091630 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -211.151313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.151313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.151313 (E_RNA) where: Base-Base interactions energy: -75.036 where: short stacking energy: -61.142 Base-Backbone interact. energy: -1.140 local terms energy: -134.975247 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -19.563 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -186.202958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.202958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.202958 (E_RNA) where: Base-Base interactions energy: -68.399 where: short stacking energy: -52.767 Base-Backbone interact. energy: -1.842 local terms energy: -115.961879 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -734.167524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.167524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.167524 (E_RNA) where: Base-Base interactions energy: -508.557 where: short stacking energy: -232.792 Base-Backbone interact. energy: -0.717 local terms energy: -224.894127 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -67.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -687.190930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.190930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.190930 (E_RNA) where: Base-Base interactions energy: -468.926 where: short stacking energy: -214.704 Base-Backbone interact. energy: -1.328 local terms energy: -216.937456 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -58.287 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: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -686.760572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.760572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.760572 (E_RNA) where: Base-Base interactions energy: -491.632 where: short stacking energy: -201.436 Base-Backbone interact. energy: -0.563 local terms energy: -194.565717 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -56.792 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -635.125835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.125835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.125835 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -170.855 Base-Backbone interact. energy: -1.030 local terms energy: -208.207722 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -619.894488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.894488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.894488 (E_RNA) where: Base-Base interactions energy: -413.279 where: short stacking energy: -183.553 Base-Backbone interact. energy: 0.417 local terms energy: -207.032722 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -62.721 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -514.426419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.426419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.426419 (E_RNA) where: Base-Base interactions energy: -333.247 where: short stacking energy: -138.203 Base-Backbone interact. energy: -1.239 local terms energy: -179.940311 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -557.718478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.718478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.718478 (E_RNA) where: Base-Base interactions energy: -367.696 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.804 local terms energy: -189.218146 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -253.663599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.663599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.663599 (E_RNA) where: Base-Base interactions energy: -111.313 where: short stacking energy: -80.365 Base-Backbone interact. energy: -0.725 local terms energy: -141.626221 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -204.850610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.850610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.850610 (E_RNA) where: Base-Base interactions energy: -89.140 where: short stacking energy: -66.795 Base-Backbone interact. energy: -2.048 local terms energy: -113.662981 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -192.294730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.294730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.294730 (E_RNA) where: Base-Base interactions energy: -74.700 where: short stacking energy: -72.953 Base-Backbone interact. energy: 0.459 local terms energy: -118.053462 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -1.461 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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -728.653601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.653601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.653601 (E_RNA) where: Base-Base interactions energy: -497.732 where: short stacking energy: -230.935 Base-Backbone interact. energy: -0.321 local terms energy: -230.600438 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -60.817 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: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -686.234109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.234109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.234109 (E_RNA) where: Base-Base interactions energy: -480.349 where: short stacking energy: -191.599 Base-Backbone interact. energy: -1.871 local terms energy: -204.013805 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -659.591261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.591261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.591261 (E_RNA) where: Base-Base interactions energy: -450.447 where: short stacking energy: -201.239 Base-Backbone interact. energy: -0.198 local terms energy: -208.946754 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -622.574465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.574465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.574465 (E_RNA) where: Base-Base interactions energy: -430.053 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.367 local terms energy: -192.154282 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.735 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -602.657229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.657229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.657229 (E_RNA) where: Base-Base interactions energy: -402.974 where: short stacking energy: -168.226 Base-Backbone interact. energy: 1.260 local terms energy: -200.943342 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -569.073921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.073921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.073921 (E_RNA) where: Base-Base interactions energy: -382.240 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.409 local terms energy: -186.424533 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.786 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: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -502.397158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.397158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.397158 (E_RNA) where: Base-Base interactions energy: -340.889 where: short stacking energy: -154.277 Base-Backbone interact. energy: 2.311 local terms energy: -163.818666 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -256.191181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.191181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.191181 (E_RNA) where: Base-Base interactions energy: -119.650 where: short stacking energy: -72.571 Base-Backbone interact. energy: -0.895 local terms energy: -135.646238 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -198.076511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.076511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.076511 (E_RNA) where: Base-Base interactions energy: -84.710 where: short stacking energy: -64.095 Base-Backbone interact. energy: 1.422 local terms energy: -114.789327 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -196.182191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.182191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.182191 (E_RNA) where: Base-Base interactions energy: -87.116 where: short stacking energy: -76.626 Base-Backbone interact. energy: -0.117 local terms energy: -108.949403 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -709.667644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.667644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.667644 (E_RNA) where: Base-Base interactions energy: -493.725 where: short stacking energy: -226.487 Base-Backbone interact. energy: -0.496 local terms energy: -215.446593 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -684.832824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.832824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.832824 (E_RNA) where: Base-Base interactions energy: -486.920 where: short stacking energy: -200.309 Base-Backbone interact. energy: -2.119 local terms energy: -195.793163 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -60.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -660.169180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.169180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.169180 (E_RNA) where: Base-Base interactions energy: -464.760 where: short stacking energy: -205.954 Base-Backbone interact. energy: -0.179 local terms energy: -195.229522 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -54.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -641.210422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.210422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.210422 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -201.926 Base-Backbone interact. energy: -0.302 local terms energy: -196.545499 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -581.622715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.622715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.622715 (E_RNA) where: Base-Base interactions energy: -382.254 where: short stacking energy: -169.829 Base-Backbone interact. energy: -1.576 local terms energy: -197.792970 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -565.441072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.441072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441072 (E_RNA) where: Base-Base interactions energy: -385.384 where: short stacking energy: -185.198 Base-Backbone interact. energy: -0.207 local terms energy: -179.849863 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -62.112 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: 364 Temperature: 1.200000 Total energy: -512.178072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.178072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.178072 (E_RNA) where: Base-Base interactions energy: -357.494 where: short stacking energy: -145.595 Base-Backbone interact. energy: 3.627 local terms energy: -158.311393 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -282.439774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.439774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.439774 (E_RNA) where: Base-Base interactions energy: -135.912 where: short stacking energy: -85.120 Base-Backbone interact. energy: -0.053 local terms energy: -146.474091 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -187.449893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.449893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.449893 (E_RNA) where: Base-Base interactions energy: -89.046 where: short stacking energy: -62.744 Base-Backbone interact. energy: 1.330 local terms energy: -99.734257 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: 11.019 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: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -178.617338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.617338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.617338 (E_RNA) where: Base-Base interactions energy: -52.091 where: short stacking energy: -36.162 Base-Backbone interact. energy: -0.979 local terms energy: -125.547631 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -731.997110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.997110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.997110 (E_RNA) where: Base-Base interactions energy: -507.659 where: short stacking energy: -233.415 Base-Backbone interact. energy: -0.505 local terms energy: -223.832429 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -66.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -683.855522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.855522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.855522 (E_RNA) where: Base-Base interactions energy: -480.019 where: short stacking energy: -186.615 Base-Backbone interact. energy: -2.711 local terms energy: -201.124897 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -655.454244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.454244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.454244 (E_RNA) where: Base-Base interactions energy: -455.734 where: short stacking energy: -201.960 Base-Backbone interact. energy: -1.372 local terms energy: -198.348274 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -613.908962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.908962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.908962 (E_RNA) where: Base-Base interactions energy: -420.560 where: short stacking energy: -179.166 Base-Backbone interact. energy: -3.919 local terms energy: -189.430390 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -45.501 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -619.911581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.911581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.911581 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -185.454 Base-Backbone interact. energy: -0.121 local terms energy: -201.646962 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -562.583907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.583907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.583907 (E_RNA) where: Base-Base interactions energy: -386.762 where: short stacking energy: -179.177 Base-Backbone interact. energy: 0.847 local terms energy: -176.669693 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -546.387309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.387309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.387309 (E_RNA) where: Base-Base interactions energy: -364.043 where: short stacking energy: -166.387 Base-Backbone interact. energy: 1.948 local terms energy: -184.292130 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -49.675 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -266.284261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.284261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.284261 (E_RNA) where: Base-Base interactions energy: -131.341 where: short stacking energy: -85.666 Base-Backbone interact. energy: 6.255 local terms energy: -141.197599 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -200.130671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.130671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.130671 (E_RNA) where: Base-Base interactions energy: -81.924 where: short stacking energy: -60.406 Base-Backbone interact. energy: -1.519 local terms energy: -116.688137 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -13.620 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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -179.464524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.464524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.464524 (E_RNA) where: Base-Base interactions energy: -65.394 where: short stacking energy: -57.743 Base-Backbone interact. energy: -0.862 local terms energy: -113.208194 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -727.741784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.741784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.741784 (E_RNA) where: Base-Base interactions energy: -504.175 where: short stacking energy: -224.549 Base-Backbone interact. energy: -0.955 local terms energy: -222.611330 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -62.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -683.098370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.098370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.098370 (E_RNA) where: Base-Base interactions energy: -478.728 where: short stacking energy: -191.952 Base-Backbone interact. energy: 0.219 local terms energy: -204.589393 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -658.586854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.586854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.586854 (E_RNA) where: Base-Base interactions energy: -449.626 where: short stacking energy: -193.022 Base-Backbone interact. energy: -1.926 local terms energy: -207.034462 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -52.249 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: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -604.447647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.447647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.447647 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -173.621 Base-Backbone interact. energy: -2.076 local terms energy: -190.219591 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -549.599896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.599896 (E_RNA) where: Base-Base interactions energy: -353.435 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.607 local terms energy: -195.557553 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -597.670163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.670163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670163 (E_RNA) where: Base-Base interactions energy: -407.363 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.239 local terms energy: -190.067933 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -51.484 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -556.691196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.691196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.691196 (E_RNA) where: Base-Base interactions energy: -371.071 where: short stacking energy: -163.264 Base-Backbone interact. energy: 0.912 local terms energy: -186.531898 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -269.446452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.446452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.446452 (E_RNA) where: Base-Base interactions energy: -132.053 where: short stacking energy: -80.872 Base-Backbone interact. energy: 0.449 local terms energy: -137.841925 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -234.044436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.044436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.044436 (E_RNA) where: Base-Base interactions energy: -100.288 where: short stacking energy: -73.088 Base-Backbone interact. energy: -1.454 local terms energy: -132.301621 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.561 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: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -174.049365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.049365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.049365 (E_RNA) where: Base-Base interactions energy: -79.805 where: short stacking energy: -49.792 Base-Backbone interact. energy: 2.003 local terms energy: -96.246587 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: 6.564 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: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -717.567404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.567404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.567404 (E_RNA) where: Base-Base interactions energy: -495.853 where: short stacking energy: -217.500 Base-Backbone interact. energy: -1.517 local terms energy: -220.197998 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -680.433102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.433102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.433102 (E_RNA) where: Base-Base interactions energy: -464.811 where: short stacking energy: -209.458 Base-Backbone interact. energy: -0.113 local terms energy: -215.508547 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -55.521 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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -679.849229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.849229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.849229 (E_RNA) where: Base-Base interactions energy: -468.337 where: short stacking energy: -189.472 Base-Backbone interact. energy: -0.932 local terms energy: -210.579996 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -610.097242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.097242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.097242 (E_RNA) where: Base-Base interactions energy: -421.474 where: short stacking energy: -175.403 Base-Backbone interact. energy: -1.021 local terms energy: -187.602472 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -563.383212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.383212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383212 (E_RNA) where: Base-Base interactions energy: -377.451 where: short stacking energy: -162.242 Base-Backbone interact. energy: -2.004 local terms energy: -183.928428 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -590.137234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.137234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137234 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.892 local terms energy: -184.833760 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -46.760 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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -563.278569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.278569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278569 (E_RNA) where: Base-Base interactions energy: -379.228 where: short stacking energy: -166.039 Base-Backbone interact. energy: 0.063 local terms energy: -184.113754 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -47.762 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: 367 Temperature: 1.250000 Total energy: -273.446543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.446543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.446543 (E_RNA) where: Base-Base interactions energy: -136.187 where: short stacking energy: -70.074 Base-Backbone interact. energy: -2.029 local terms energy: -135.230739 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -5.539 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: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -195.315567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.315567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.315567 (E_RNA) where: Base-Base interactions energy: -65.068 where: short stacking energy: -53.355 Base-Backbone interact. energy: 0.672 local terms energy: -130.919960 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -18.553 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -190.965089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.965089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.965089 (E_RNA) where: Base-Base interactions energy: -71.085 where: short stacking energy: -55.581 Base-Backbone interact. energy: -0.540 local terms energy: -119.340652 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -12.207 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: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -728.343145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.343145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.343145 (E_RNA) where: Base-Base interactions energy: -496.737 where: short stacking energy: -227.731 Base-Backbone interact. energy: 0.282 local terms energy: -231.887923 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -66.388 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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -703.851493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.851493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.851493 (E_RNA) where: Base-Base interactions energy: -477.624 where: short stacking energy: -222.419 Base-Backbone interact. energy: -0.065 local terms energy: -226.162627 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -62.401 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -668.819880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.819880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.819880 (E_RNA) where: Base-Base interactions energy: -465.309 where: short stacking energy: -184.183 Base-Backbone interact. energy: -1.838 local terms energy: -201.673046 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -593.269761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.269761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.269761 (E_RNA) where: Base-Base interactions energy: -402.934 where: short stacking energy: -176.654 Base-Backbone interact. energy: -0.626 local terms energy: -189.709639 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.150 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: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -590.268944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.268944 (E_RNA) where: Base-Base interactions energy: -411.671 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.601 local terms energy: -177.997655 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -552.204585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.204585 (E_RNA) where: Base-Base interactions energy: -376.045 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.157 local terms energy: -176.002843 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -539.564199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.564199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.564199 (E_RNA) where: Base-Base interactions energy: -374.400 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.909 local terms energy: -164.255070 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.768 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: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -267.785107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.785107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.785107 (E_RNA) where: Base-Base interactions energy: -146.244 where: short stacking energy: -88.181 Base-Backbone interact. energy: -0.542 local terms energy: -120.998898 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: 0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -183.457794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.457794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.457794 (E_RNA) where: Base-Base interactions energy: -63.852 where: short stacking energy: -55.247 Base-Backbone interact. energy: 2.603 local terms energy: -122.208563 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: 0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -175.435194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.435194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.435194 (E_RNA) where: Base-Base interactions energy: -71.511 where: short stacking energy: -67.193 Base-Backbone interact. energy: 0.538 local terms energy: -104.462381 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -1.844 tors. eta vs tors. theta energy: 2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -728.594514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.594514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.594514 (E_RNA) where: Base-Base interactions energy: -504.215 where: short stacking energy: -231.648 Base-Backbone interact. energy: -0.968 local terms energy: -223.411123 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -682.845624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.845624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.845624 (E_RNA) where: Base-Base interactions energy: -464.430 where: short stacking energy: -212.992 Base-Backbone interact. energy: -0.109 local terms energy: -218.305882 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -62.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -665.320972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.320972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.320972 (E_RNA) where: Base-Base interactions energy: -468.812 where: short stacking energy: -183.114 Base-Backbone interact. energy: -0.915 local terms energy: -195.593238 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -617.032726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.032726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.032726 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -183.382 Base-Backbone interact. energy: 2.883 local terms energy: -186.631779 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -628.223426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.223426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.223426 (E_RNA) where: Base-Base interactions energy: -430.939 where: short stacking energy: -181.313 Base-Backbone interact. energy: -0.723 local terms energy: -196.561556 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -54.528 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -559.545315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.545315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.545315 (E_RNA) where: Base-Base interactions energy: -373.898 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.429 local terms energy: -185.218056 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -524.615609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.615609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.615609 (E_RNA) where: Base-Base interactions energy: -352.067 where: short stacking energy: -157.233 Base-Backbone interact. energy: 0.606 local terms energy: -173.154505 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -274.999232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.999232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.999232 (E_RNA) where: Base-Base interactions energy: -125.528 where: short stacking energy: -73.970 Base-Backbone interact. energy: -0.385 local terms energy: -149.086043 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -201.486888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.486888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.486888 (E_RNA) where: Base-Base interactions energy: -81.462 where: short stacking energy: -72.026 Base-Backbone interact. energy: -0.509 local terms energy: -119.515971 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -22.463 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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -191.432240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.432240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.432240 (E_RNA) where: Base-Base interactions energy: -81.123 where: short stacking energy: -71.493 Base-Backbone interact. energy: 1.591 local terms energy: -111.900704 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -12.897 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: 370 Temperature: 0.900000 Total energy: -732.427496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.427496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.427496 (E_RNA) where: Base-Base interactions energy: -492.554 where: short stacking energy: -226.722 Base-Backbone interact. energy: -0.555 local terms energy: -239.318403 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -65.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -698.939620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.939620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.939620 (E_RNA) where: Base-Base interactions energy: -483.847 where: short stacking energy: -218.437 Base-Backbone interact. energy: -1.292 local terms energy: -213.801252 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -61.389 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: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -611.822094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.822094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.822094 (E_RNA) where: Base-Base interactions energy: -429.609 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.742 local terms energy: -181.471776 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -41.491 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: 370 Temperature: 1.050000 Total energy: -663.036587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.036587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.036587 (E_RNA) where: Base-Base interactions energy: -468.372 where: short stacking energy: -188.077 Base-Backbone interact. energy: -1.493 local terms energy: -193.171380 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -611.355107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.355107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.355107 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -183.664 Base-Backbone interact. energy: -0.687 local terms energy: -183.421245 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -563.445689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.445689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.445689 (E_RNA) where: Base-Base interactions energy: -378.014 where: short stacking energy: -166.909 Base-Backbone interact. energy: -1.189 local terms energy: -184.241898 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -42.624 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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -531.684670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.684670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684670 (E_RNA) where: Base-Base interactions energy: -355.360 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.815 local terms energy: -175.509916 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -282.312457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.312457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.312457 (E_RNA) where: Base-Base interactions energy: -160.995 where: short stacking energy: -80.363 Base-Backbone interact. energy: -1.168 local terms energy: -120.149718 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -193.569884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.569884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.569884 (E_RNA) where: Base-Base interactions energy: -76.033 where: short stacking energy: -70.661 Base-Backbone interact. energy: 0.647 local terms energy: -118.183647 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -15.709 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: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -177.823068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.823068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.823068 (E_RNA) where: Base-Base interactions energy: -71.241 where: short stacking energy: -40.034 Base-Backbone interact. energy: -0.180 local terms energy: -106.401267 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: 5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -729.381246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.381246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.381246 (E_RNA) where: Base-Base interactions energy: -504.134 where: short stacking energy: -230.509 Base-Backbone interact. energy: -0.272 local terms energy: -224.975378 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -669.663999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.663999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.663999 (E_RNA) where: Base-Base interactions energy: -456.987 where: short stacking energy: -201.914 Base-Backbone interact. energy: -0.303 local terms energy: -212.373697 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -649.114472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.114472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.114472 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -183.009 Base-Backbone interact. energy: -0.410 local terms energy: -209.226270 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -624.265282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.265282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.265282 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -174.837 Base-Backbone interact. energy: -0.507 local terms energy: -200.582063 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -632.825439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.825439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.825439 (E_RNA) where: Base-Base interactions energy: -460.221 where: short stacking energy: -173.108 Base-Backbone interact. energy: -2.067 local terms energy: -170.538093 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -47.846 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: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -565.788630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.788630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.788630 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.847 local terms energy: -183.889819 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -563.112519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.112519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.112519 (E_RNA) where: Base-Base interactions energy: -382.981 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.894 local terms energy: -179.237703 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -43.047 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: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -269.216549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.216549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.216549 (E_RNA) where: Base-Base interactions energy: -135.131 where: short stacking energy: -86.318 Base-Backbone interact. energy: -0.949 local terms energy: -133.137262 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -187.514067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.514067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.514067 (E_RNA) where: Base-Base interactions energy: -58.437 where: short stacking energy: -56.005 Base-Backbone interact. energy: -0.129 local terms energy: -128.948157 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -189.847271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.847271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.847271 (E_RNA) where: Base-Base interactions energy: -72.422 where: short stacking energy: -67.077 Base-Backbone interact. energy: -0.335 local terms energy: -117.089843 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -727.489294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.489294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.489294 (E_RNA) where: Base-Base interactions energy: -489.492 where: short stacking energy: -230.082 Base-Backbone interact. energy: -0.713 local terms energy: -237.284773 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -60.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -684.104556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.104556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.104556 (E_RNA) where: Base-Base interactions energy: -475.658 where: short stacking energy: -214.495 Base-Backbone interact. energy: -1.506 local terms energy: -206.941046 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -57.221 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -638.465295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.465295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.465295 (E_RNA) where: Base-Base interactions energy: -443.817 where: short stacking energy: -195.557 Base-Backbone interact. energy: 0.996 local terms energy: -195.645051 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -51.533 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -602.591978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.591978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.591978 (E_RNA) where: Base-Base interactions energy: -418.962 where: short stacking energy: -193.015 Base-Backbone interact. energy: -0.876 local terms energy: -182.753433 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -53.742 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: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -649.249203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.249203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.249203 (E_RNA) where: Base-Base interactions energy: -450.666 where: short stacking energy: -187.379 Base-Backbone interact. energy: -1.387 local terms energy: -197.196658 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -53.676 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: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -571.914475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.914475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.914475 (E_RNA) where: Base-Base interactions energy: -381.492 where: short stacking energy: -162.602 Base-Backbone interact. energy: 0.036 local terms energy: -190.457951 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -561.787586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.787586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.787586 (E_RNA) where: Base-Base interactions energy: -391.569 where: short stacking energy: -177.207 Base-Backbone interact. energy: -0.064 local terms energy: -170.154299 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -255.883953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.883953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.883953 (E_RNA) where: Base-Base interactions energy: -124.598 where: short stacking energy: -79.441 Base-Backbone interact. energy: -0.330 local terms energy: -130.955845 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -196.042724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.042724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.042724 (E_RNA) where: Base-Base interactions energy: -69.957 where: short stacking energy: -57.260 Base-Backbone interact. energy: 0.517 local terms energy: -126.602933 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -0.889 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: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -193.382051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.382051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.382051 (E_RNA) where: Base-Base interactions energy: -84.977 where: short stacking energy: -68.863 Base-Backbone interact. energy: -0.698 local terms energy: -107.706522 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -731.473675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.473675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.473675 (E_RNA) where: Base-Base interactions energy: -501.093 where: short stacking energy: -230.370 Base-Backbone interact. energy: 1.482 local terms energy: -231.862809 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -64.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -679.861305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.861305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.861305 (E_RNA) where: Base-Base interactions energy: -468.642 where: short stacking energy: -203.121 Base-Backbone interact. energy: -0.372 local terms energy: -210.846889 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -54.658 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: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -636.371023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.371023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.371023 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -170.695 Base-Backbone interact. energy: 1.153 local terms energy: -211.639044 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.818 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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -655.820017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.820017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.820017 (E_RNA) where: Base-Base interactions energy: -447.584 where: short stacking energy: -175.478 Base-Backbone interact. energy: -0.807 local terms energy: -207.429369 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -621.995996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.995996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.995996 (E_RNA) where: Base-Base interactions energy: -442.357 where: short stacking energy: -191.651 Base-Backbone interact. energy: -1.340 local terms energy: -178.298389 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -584.031805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.031805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.031805 (E_RNA) where: Base-Base interactions energy: -398.900 where: short stacking energy: -178.554 Base-Backbone interact. energy: 0.270 local terms energy: -185.401515 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -590.290894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290894 (E_RNA) where: Base-Base interactions energy: -396.654 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.289 local terms energy: -193.347528 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -251.776808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.776808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.776808 (E_RNA) where: Base-Base interactions energy: -123.754 where: short stacking energy: -77.672 Base-Backbone interact. energy: 0.165 local terms energy: -128.187518 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -14.207 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: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -248.854128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.854128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.854128 (E_RNA) where: Base-Base interactions energy: -119.972 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.665 local terms energy: -128.216888 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -173.183486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.183486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.183486 (E_RNA) where: Base-Base interactions energy: -64.401 where: short stacking energy: -61.354 Base-Backbone interact. energy: 0.625 local terms energy: -109.407079 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -15.375 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: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -721.867574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.867574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.867574 (E_RNA) where: Base-Base interactions energy: -498.253 where: short stacking energy: -225.179 Base-Backbone interact. energy: -0.007 local terms energy: -223.607709 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -62.392 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: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -669.034227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.034227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.034227 (E_RNA) where: Base-Base interactions energy: -458.519 where: short stacking energy: -207.373 Base-Backbone interact. energy: -1.226 local terms energy: -209.289177 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -665.771219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.771219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.771219 (E_RNA) where: Base-Base interactions energy: -461.601 where: short stacking energy: -185.530 Base-Backbone interact. energy: 0.487 local terms energy: -204.657351 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -627.572642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.572642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.572642 (E_RNA) where: Base-Base interactions energy: -434.446 where: short stacking energy: -179.773 Base-Backbone interact. energy: -0.079 local terms energy: -193.048500 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -627.658875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.658875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.658875 (E_RNA) where: Base-Base interactions energy: -422.853 where: short stacking energy: -180.362 Base-Backbone interact. energy: -1.548 local terms energy: -203.258261 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -560.935481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.935481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935481 (E_RNA) where: Base-Base interactions energy: -384.845 where: short stacking energy: -165.858 Base-Backbone interact. energy: 1.294 local terms energy: -177.384417 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -617.175960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.175960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.175960 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -188.316 Base-Backbone interact. energy: -0.651 local terms energy: -193.456781 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -51.313 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: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -269.717146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.717146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.717146 (E_RNA) where: Base-Base interactions energy: -130.194 where: short stacking energy: -81.408 Base-Backbone interact. energy: -0.130 local terms energy: -139.393199 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -196.483495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.483495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.483495 (E_RNA) where: Base-Base interactions energy: -62.687 where: short stacking energy: -44.872 Base-Backbone interact. energy: 0.040 local terms energy: -133.836595 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -19.646 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -231.189571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.189571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.189571 (E_RNA) where: Base-Base interactions energy: -111.295 where: short stacking energy: -63.826 Base-Backbone interact. energy: -0.819 local terms energy: -119.075238 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: 0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -730.072495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.072495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.072495 (E_RNA) where: Base-Base interactions energy: -505.916 where: short stacking energy: -227.973 Base-Backbone interact. energy: 1.217 local terms energy: -225.373010 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -63.904 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -663.978938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.978938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.978938 (E_RNA) where: Base-Base interactions energy: -443.763 where: short stacking energy: -172.806 Base-Backbone interact. energy: -1.226 local terms energy: -218.989828 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -54.719 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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -664.210163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.210163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.210163 (E_RNA) where: Base-Base interactions energy: -451.040 where: short stacking energy: -192.692 Base-Backbone interact. energy: -0.055 local terms energy: -213.114907 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -618.477629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.477629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.477629 (E_RNA) where: Base-Base interactions energy: -426.126 where: short stacking energy: -191.709 Base-Backbone interact. energy: -0.638 local terms energy: -191.712846 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -52.054 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: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -603.745689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.745689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.745689 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -170.617 Base-Backbone interact. energy: 2.272 local terms energy: -190.515402 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -586.378294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.378294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.378294 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -177.364 Base-Backbone interact. energy: -0.364 local terms energy: -186.249663 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -47.233 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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -558.016461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.016461 (E_RNA) where: Base-Base interactions energy: -378.600 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.171 local terms energy: -179.245166 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -50.273 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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -203.235394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.235394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.235394 (E_RNA) where: Base-Base interactions energy: -73.995 where: short stacking energy: -55.806 Base-Backbone interact. energy: -1.022 local terms energy: -128.219032 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -3.806 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -193.148720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.148720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.148720 (E_RNA) where: Base-Base interactions energy: -64.176 where: short stacking energy: -59.700 Base-Backbone interact. energy: 0.721 local terms energy: -129.694496 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.018 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: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -196.645733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.645733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.645733 (E_RNA) where: Base-Base interactions energy: -82.405 where: short stacking energy: -60.476 Base-Backbone interact. energy: 0.638 local terms energy: -114.877987 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -727.839481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.839481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.839481 (E_RNA) where: Base-Base interactions energy: -495.936 where: short stacking energy: -230.066 Base-Backbone interact. energy: -0.412 local terms energy: -231.491289 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -67.800 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: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -700.975762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.975762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.975762 (E_RNA) where: Base-Base interactions energy: -481.707 where: short stacking energy: -198.245 Base-Backbone interact. energy: -0.866 local terms energy: -218.402981 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -51.486 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -659.321835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.321835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.321835 (E_RNA) where: Base-Base interactions energy: -458.177 where: short stacking energy: -200.022 Base-Backbone interact. energy: -0.755 local terms energy: -200.390658 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -630.833619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.833619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.833619 (E_RNA) where: Base-Base interactions energy: -437.322 where: short stacking energy: -181.252 Base-Backbone interact. energy: -0.809 local terms energy: -192.703079 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -49.091 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -662.445626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.445626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.445626 (E_RNA) where: Base-Base interactions energy: -458.943 where: short stacking energy: -209.658 Base-Backbone interact. energy: -0.061 local terms energy: -203.442028 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -576.749214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.749214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.749214 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.384 local terms energy: -183.571768 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -558.593862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.593862 (E_RNA) where: Base-Base interactions energy: -381.783 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.915 local terms energy: -175.895982 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -209.181740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.181740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.181740 (E_RNA) where: Base-Base interactions energy: -87.707 where: short stacking energy: -75.919 Base-Backbone interact. energy: 0.418 local terms energy: -121.892273 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -204.831948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.831948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.831948 (E_RNA) where: Base-Base interactions energy: -68.774 where: short stacking energy: -61.112 Base-Backbone interact. energy: 2.936 local terms energy: -138.994671 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -164.332911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.332911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.332911 (E_RNA) where: Base-Base interactions energy: -49.783 where: short stacking energy: -37.665 Base-Backbone interact. energy: -1.300 local terms energy: -113.249946 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -24.512 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -734.942826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.942826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.942826 (E_RNA) where: Base-Base interactions energy: -493.601 where: short stacking energy: -232.524 Base-Backbone interact. energy: -0.705 local terms energy: -240.637294 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -67.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -695.471383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.471383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.471383 (E_RNA) where: Base-Base interactions energy: -480.368 where: short stacking energy: -218.551 Base-Backbone interact. energy: -0.486 local terms energy: -214.617495 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -58.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -682.413677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.413677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.413677 (E_RNA) where: Base-Base interactions energy: -470.455 where: short stacking energy: -188.513 Base-Backbone interact. energy: -1.007 local terms energy: -210.950982 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -676.104895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.104895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.104895 (E_RNA) where: Base-Base interactions energy: -463.685 where: short stacking energy: -205.539 Base-Backbone interact. energy: -1.095 local terms energy: -211.324447 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -56.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -626.592739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.592739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.592739 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -196.016 Base-Backbone interact. energy: -0.573 local terms energy: -197.468089 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -568.673072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.673072 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.890 local terms energy: -162.831215 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -43.813 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: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -608.284038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.284038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.284038 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -180.276 Base-Backbone interact. energy: -1.366 local terms energy: -194.868559 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -203.444145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.444145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.444145 (E_RNA) where: Base-Base interactions energy: -71.037 where: short stacking energy: -60.878 Base-Backbone interact. energy: -0.745 local terms energy: -131.662211 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -180.558870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.558870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.558870 (E_RNA) where: Base-Base interactions energy: -80.352 where: short stacking energy: -64.243 Base-Backbone interact. energy: -0.896 local terms energy: -99.311196 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -176.103235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.103235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.103235 (E_RNA) where: Base-Base interactions energy: -57.515 where: short stacking energy: -54.386 Base-Backbone interact. energy: -0.485 local terms energy: -118.102723 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -716.179682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.179682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.179682 (E_RNA) where: Base-Base interactions energy: -488.713 where: short stacking energy: -230.155 Base-Backbone interact. energy: -0.419 local terms energy: -227.047458 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -66.287 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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -668.716290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.716290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.716290 (E_RNA) where: Base-Base interactions energy: -450.677 where: short stacking energy: -198.684 Base-Backbone interact. energy: -0.778 local terms energy: -217.261790 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -687.540962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.540962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.540962 (E_RNA) where: Base-Base interactions energy: -462.579 where: short stacking energy: -217.933 Base-Backbone interact. energy: -0.738 local terms energy: -224.224110 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -654.856349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.856349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.856349 (E_RNA) where: Base-Base interactions energy: -454.066 where: short stacking energy: -195.904 Base-Backbone interact. energy: -0.334 local terms energy: -200.456743 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -623.054855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.054855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.054855 (E_RNA) where: Base-Base interactions energy: -434.945 where: short stacking energy: -193.248 Base-Backbone interact. energy: 0.115 local terms energy: -188.224618 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -55.623 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: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -567.982708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.982708 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -171.272 Base-Backbone interact. energy: -1.030 local terms energy: -173.900139 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -547.522777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.522777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.522777 (E_RNA) where: Base-Base interactions energy: -373.702 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.861 local terms energy: -172.960558 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -43.768 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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -229.005755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.005755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.005755 (E_RNA) where: Base-Base interactions energy: -91.685 where: short stacking energy: -75.830 Base-Backbone interact. energy: -0.714 local terms energy: -136.607344 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -177.087587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.087587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.087587 (E_RNA) where: Base-Base interactions energy: -66.798 where: short stacking energy: -62.187 Base-Backbone interact. energy: 0.257 local terms energy: -110.546578 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -8.691 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: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -176.072861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.072861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.072861 (E_RNA) where: Base-Base interactions energy: -58.703 where: short stacking energy: -54.632 Base-Backbone interact. energy: -0.667 local terms energy: -116.702997 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: 0.493 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: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -717.875965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.875965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.875965 (E_RNA) where: Base-Base interactions energy: -485.191 where: short stacking energy: -226.152 Base-Backbone interact. energy: -0.021 local terms energy: -232.663880 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -65.783 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: 379 Temperature: 0.950000 Total energy: -706.164682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.164682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.164682 (E_RNA) where: Base-Base interactions energy: -491.758 where: short stacking energy: -233.937 Base-Backbone interact. energy: -0.145 local terms energy: -214.261373 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -665.417204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.417204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.417204 (E_RNA) where: Base-Base interactions energy: -456.867 where: short stacking energy: -200.325 Base-Backbone interact. energy: -0.354 local terms energy: -208.196391 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -658.344435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.344435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.344435 (E_RNA) where: Base-Base interactions energy: -458.384 where: short stacking energy: -189.329 Base-Backbone interact. energy: -1.679 local terms energy: -198.281318 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -49.024 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: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -647.419360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.419360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.419360 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -196.711 Base-Backbone interact. energy: 0.288 local terms energy: -206.876124 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -55.649 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: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -585.368360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.368360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.368360 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -188.215 Base-Backbone interact. energy: -0.816 local terms energy: -187.636304 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -552.191673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.191673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.191673 (E_RNA) where: Base-Base interactions energy: -372.899 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.470 local terms energy: -178.822600 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -212.865603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.865603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.865603 (E_RNA) where: Base-Base interactions energy: -85.305 where: short stacking energy: -58.270 Base-Backbone interact. energy: 0.349 local terms energy: -127.910027 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -206.928431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.928431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.928431 (E_RNA) where: Base-Base interactions energy: -88.217 where: short stacking energy: -63.720 Base-Backbone interact. energy: 0.587 local terms energy: -119.298578 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -186.158913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.158913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.158913 (E_RNA) where: Base-Base interactions energy: -64.138 where: short stacking energy: -49.746 Base-Backbone interact. energy: 1.022 local terms energy: -123.042959 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -26.424 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -740.158726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.158726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.158726 (E_RNA) where: Base-Base interactions energy: -507.956 where: short stacking energy: -243.867 Base-Backbone interact. energy: -0.290 local terms energy: -231.912147 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -73.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -719.830206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.830206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.830206 (E_RNA) where: Base-Base interactions energy: -487.393 where: short stacking energy: -236.699 Base-Backbone interact. energy: -0.012 local terms energy: -232.425618 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -676.324463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.324463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.324463 (E_RNA) where: Base-Base interactions energy: -480.326 where: short stacking energy: -197.409 Base-Backbone interact. energy: -1.770 local terms energy: -194.228995 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -647.610322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.610322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.610322 (E_RNA) where: Base-Base interactions energy: -448.726 where: short stacking energy: -195.753 Base-Backbone interact. energy: -0.270 local terms energy: -198.614267 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -624.869323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.869323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.869323 (E_RNA) where: Base-Base interactions energy: -416.789 where: short stacking energy: -179.338 Base-Backbone interact. energy: 0.089 local terms energy: -208.168867 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -57.882 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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -563.355070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.355070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.355070 (E_RNA) where: Base-Base interactions energy: -378.795 where: short stacking energy: -165.394 Base-Backbone interact. energy: 0.007 local terms energy: -184.567603 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -45.136 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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -575.919501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.919501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.919501 (E_RNA) where: Base-Base interactions energy: -392.202 where: short stacking energy: -175.187 Base-Backbone interact. energy: -0.098 local terms energy: -183.619654 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -55.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -212.659676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.659676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.659676 (E_RNA) where: Base-Base interactions energy: -82.254 where: short stacking energy: -61.896 Base-Backbone interact. energy: -0.112 local terms energy: -130.294246 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -206.274465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.274465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.274465 (E_RNA) where: Base-Base interactions energy: -78.000 where: short stacking energy: -63.119 Base-Backbone interact. energy: -0.211 local terms energy: -128.063667 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -15.771 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: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -195.298166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.298166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.298166 (E_RNA) where: Base-Base interactions energy: -68.332 where: short stacking energy: -52.129 Base-Backbone interact. energy: -0.673 local terms energy: -126.292661 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: 0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -740.054014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.054014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.054014 (E_RNA) where: Base-Base interactions energy: -505.125 where: short stacking energy: -249.716 Base-Backbone interact. energy: -0.352 local terms energy: -234.576458 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -72.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -711.231469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.231469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.231469 (E_RNA) where: Base-Base interactions energy: -482.441 where: short stacking energy: -232.526 Base-Backbone interact. energy: -0.409 local terms energy: -228.381540 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -66.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -671.766443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.766443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.766443 (E_RNA) where: Base-Base interactions energy: -478.670 where: short stacking energy: -182.236 Base-Backbone interact. energy: -1.707 local terms energy: -191.389309 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -56.063 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -651.643130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.643130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.643130 (E_RNA) where: Base-Base interactions energy: -441.102 where: short stacking energy: -209.044 Base-Backbone interact. energy: -0.194 local terms energy: -210.347346 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -614.991014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.991014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.991014 (E_RNA) where: Base-Base interactions energy: -421.715 where: short stacking energy: -184.487 Base-Backbone interact. energy: -0.360 local terms energy: -192.916171 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -589.927654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.927654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.927654 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.713 local terms energy: -197.480819 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -52.309 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -552.628405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.628405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.628405 (E_RNA) where: Base-Base interactions energy: -383.608 where: short stacking energy: -161.820 Base-Backbone interact. energy: 1.360 local terms energy: -170.380030 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -242.946344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.946344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.946344 (E_RNA) where: Base-Base interactions energy: -115.528 where: short stacking energy: -71.905 Base-Backbone interact. energy: -0.607 local terms energy: -126.811275 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.467 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: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -242.644052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.644052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.644052 (E_RNA) where: Base-Base interactions energy: -112.275 where: short stacking energy: -63.945 Base-Backbone interact. energy: -0.127 local terms energy: -130.241950 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -177.276149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.276149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.276149 (E_RNA) where: Base-Base interactions energy: -65.645 where: short stacking energy: -59.901 Base-Backbone interact. energy: -0.169 local terms energy: -111.462225 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: 3.679 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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -722.341471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.341471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.341471 (E_RNA) where: Base-Base interactions energy: -488.261 where: short stacking energy: -221.035 Base-Backbone interact. energy: -0.200 local terms energy: -233.880588 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -69.685 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: 382 Temperature: 0.950000 Total energy: -711.050507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.050507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.050507 (E_RNA) where: Base-Base interactions energy: -488.556 where: short stacking energy: -224.415 Base-Backbone interact. energy: 0.012 local terms energy: -222.506827 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -65.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -655.392986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.392986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.392986 (E_RNA) where: Base-Base interactions energy: -443.951 where: short stacking energy: -213.066 Base-Backbone interact. energy: -0.087 local terms energy: -211.355163 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -55.544 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: 382 Temperature: 1.050000 Total energy: -670.436317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.436317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.436317 (E_RNA) where: Base-Base interactions energy: -462.130 where: short stacking energy: -180.032 Base-Backbone interact. energy: -0.408 local terms energy: -207.897886 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -633.440960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.440960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.440960 (E_RNA) where: Base-Base interactions energy: -447.590 where: short stacking energy: -194.001 Base-Backbone interact. energy: -0.304 local terms energy: -185.546914 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -59.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -549.291221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.291221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.291221 (E_RNA) where: Base-Base interactions energy: -378.241 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.447 local terms energy: -170.603559 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -37.935 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: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -563.941072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.941072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.941072 (E_RNA) where: Base-Base interactions energy: -377.537 where: short stacking energy: -166.177 Base-Backbone interact. energy: 0.999 local terms energy: -187.403269 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -226.856985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.856985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.856985 (E_RNA) where: Base-Base interactions energy: -87.143 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.629 local terms energy: -139.084321 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.432 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: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -268.982375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.982375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.982375 (E_RNA) where: Base-Base interactions energy: -124.191 where: short stacking energy: -72.560 Base-Backbone interact. energy: -1.879 local terms energy: -142.913082 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -4.113 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: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -188.876743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.876743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.876743 (E_RNA) where: Base-Base interactions energy: -85.920 where: short stacking energy: -67.428 Base-Backbone interact. energy: -0.017 local terms energy: -102.939843 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: 8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -722.845141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.845141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.845141 (E_RNA) where: Base-Base interactions energy: -492.569 where: short stacking energy: -230.037 Base-Backbone interact. energy: -0.061 local terms energy: -230.215089 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -67.392 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: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -693.161131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.161131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.161131 (E_RNA) where: Base-Base interactions energy: -483.535 where: short stacking energy: -222.159 Base-Backbone interact. energy: 1.613 local terms energy: -211.238336 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -655.221084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.221084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.221084 (E_RNA) where: Base-Base interactions energy: -444.543 where: short stacking energy: -191.254 Base-Backbone interact. energy: -0.508 local terms energy: -210.169986 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -658.646718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.646718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.646718 (E_RNA) where: Base-Base interactions energy: -452.420 where: short stacking energy: -179.458 Base-Backbone interact. energy: -3.136 local terms energy: -203.090915 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -53.374 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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -606.743961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.743961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.743961 (E_RNA) where: Base-Base interactions energy: -401.112 where: short stacking energy: -190.851 Base-Backbone interact. energy: -0.092 local terms energy: -205.540830 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -59.514 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -554.317505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.317505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.317505 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.793 local terms energy: -173.734709 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -531.876956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.876956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.876956 (E_RNA) where: Base-Base interactions energy: -356.314 where: short stacking energy: -147.661 Base-Backbone interact. energy: -0.970 local terms energy: -174.593073 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -43.202 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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -272.470244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.470244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.470244 (E_RNA) where: Base-Base interactions energy: -136.541 where: short stacking energy: -85.027 Base-Backbone interact. energy: -1.079 local terms energy: -134.850039 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -19.905 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: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -211.795598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.795598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.795598 (E_RNA) where: Base-Base interactions energy: -76.868 where: short stacking energy: -69.016 Base-Backbone interact. energy: -0.652 local terms energy: -134.275937 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -16.185 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: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -198.560689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.560689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.560689 (E_RNA) where: Base-Base interactions energy: -82.036 where: short stacking energy: -53.558 Base-Backbone interact. energy: -0.594 local terms energy: -115.930588 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -17.647 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -732.247452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.247452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.247452 (E_RNA) where: Base-Base interactions energy: -494.592 where: short stacking energy: -240.617 Base-Backbone interact. energy: -0.603 local terms energy: -237.052802 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -69.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -720.956399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.956399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.956399 (E_RNA) where: Base-Base interactions energy: -497.855 where: short stacking energy: -235.223 Base-Backbone interact. energy: 1.342 local terms energy: -224.442943 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -68.931 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: 384 Temperature: 1.000000 Total energy: -668.688851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.688851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.688851 (E_RNA) where: Base-Base interactions energy: -458.739 where: short stacking energy: -185.365 Base-Backbone interact. energy: -1.545 local terms energy: -208.405747 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -55.986 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: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -643.313294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.313294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.313294 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -178.381 Base-Backbone interact. energy: 1.907 local terms energy: -215.293617 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -46.493 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -596.691892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.691892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691892 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -166.696 Base-Backbone interact. energy: 1.789 local terms energy: -190.455914 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -556.250710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.250710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.250710 (E_RNA) where: Base-Base interactions energy: -376.988 where: short stacking energy: -149.610 Base-Backbone interact. energy: -0.796 local terms energy: -178.466508 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -38.823 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: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -547.295185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.295185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.295185 (E_RNA) where: Base-Base interactions energy: -375.023 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.259 local terms energy: -172.013052 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -283.550507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.550507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.550507 (E_RNA) where: Base-Base interactions energy: -144.916 where: short stacking energy: -109.291 Base-Backbone interact. energy: -0.573 local terms energy: -138.061132 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -269.845076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.845076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.845076 (E_RNA) where: Base-Base interactions energy: -128.132 where: short stacking energy: -89.691 Base-Backbone interact. energy: -0.259 local terms energy: -141.453358 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -209.878431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.878431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.878431 (E_RNA) where: Base-Base interactions energy: -83.020 where: short stacking energy: -71.284 Base-Backbone interact. energy: 0.494 local terms energy: -127.352067 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -727.211843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.211843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.211843 (E_RNA) where: Base-Base interactions energy: -488.772 where: short stacking energy: -222.752 Base-Backbone interact. energy: -1.462 local terms energy: -236.977596 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -69.523 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: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -707.265666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.265666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.265666 (E_RNA) where: Base-Base interactions energy: -478.204 where: short stacking energy: -224.579 Base-Backbone interact. energy: -0.580 local terms energy: -228.482141 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -65.177 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -677.927681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.927681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.927681 (E_RNA) where: Base-Base interactions energy: -487.047 where: short stacking energy: -189.614 Base-Backbone interact. energy: -1.095 local terms energy: -189.785350 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -605.620210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.620210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.620210 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.669 local terms energy: -187.200855 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -650.831926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.831926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.831926 (E_RNA) where: Base-Base interactions energy: -454.786 where: short stacking energy: -199.668 Base-Backbone interact. energy: -0.146 local terms energy: -195.899914 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -59.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -578.032303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.032303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.032303 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -171.847 Base-Backbone interact. energy: -0.506 local terms energy: -185.017542 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -44.478 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: 385 Temperature: 1.200000 Total energy: -553.612514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.612514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.612514 (E_RNA) where: Base-Base interactions energy: -365.751 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.732 local terms energy: -187.129475 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -279.170635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.170635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.170635 (E_RNA) where: Base-Base interactions energy: -153.931 where: short stacking energy: -83.711 Base-Backbone interact. energy: -2.033 local terms energy: -123.206439 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -244.327413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.327413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.327413 (E_RNA) where: Base-Base interactions energy: -133.556 where: short stacking energy: -82.074 Base-Backbone interact. energy: -0.193 local terms energy: -110.578870 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -212.986067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.986067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.986067 (E_RNA) where: Base-Base interactions energy: -95.110 where: short stacking energy: -67.957 Base-Backbone interact. energy: 4.764 local terms energy: -122.640489 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -720.751682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.751682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.751682 (E_RNA) where: Base-Base interactions energy: -493.881 where: short stacking energy: -234.184 Base-Backbone interact. energy: -0.217 local terms energy: -226.653865 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -66.185 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: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -708.457623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.457623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.457623 (E_RNA) where: Base-Base interactions energy: -488.635 where: short stacking energy: -221.128 Base-Backbone interact. energy: -0.844 local terms energy: -218.978863 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -60.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -673.249825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.249825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.249825 (E_RNA) where: Base-Base interactions energy: -479.648 where: short stacking energy: -195.360 Base-Backbone interact. energy: -2.193 local terms energy: -191.408706 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -60.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -630.365238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.365238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.365238 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -165.116 Base-Backbone interact. energy: -1.288 local terms energy: -200.434318 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -621.970812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.970812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.970812 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -185.125 Base-Backbone interact. energy: -0.129 local terms energy: -203.832671 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -572.661706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.661706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.661706 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.672 local terms energy: -180.097100 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -543.070862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.070862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070862 (E_RNA) where: Base-Base interactions energy: -362.689 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.090 local terms energy: -180.291549 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -39.943 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: 386 Temperature: 1.250000 Total energy: -272.549397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.549397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.549397 (E_RNA) where: Base-Base interactions energy: -159.385 where: short stacking energy: -79.749 Base-Backbone interact. energy: -1.465 local terms energy: -111.699019 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: 4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -240.876857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.876857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.876857 (E_RNA) where: Base-Base interactions energy: -130.039 where: short stacking energy: -62.256 Base-Backbone interact. energy: -1.414 local terms energy: -109.424026 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: 4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -218.678046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.678046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.678046 (E_RNA) where: Base-Base interactions energy: -88.843 where: short stacking energy: -50.983 Base-Backbone interact. energy: -1.833 local terms energy: -128.001832 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -2.031 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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -723.485780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.485780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.485780 (E_RNA) where: Base-Base interactions energy: -485.219 where: short stacking energy: -232.060 Base-Backbone interact. energy: -1.093 local terms energy: -237.174466 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -64.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -724.984664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.984664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.984664 (E_RNA) where: Base-Base interactions energy: -498.128 where: short stacking energy: -232.235 Base-Backbone interact. energy: -0.144 local terms energy: -226.712617 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -68.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -667.954536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.954536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.954536 (E_RNA) where: Base-Base interactions energy: -468.507 where: short stacking energy: -183.695 Base-Backbone interact. energy: 2.259 local terms energy: -201.706866 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -667.057417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.057417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.057417 (E_RNA) where: Base-Base interactions energy: -454.936 where: short stacking energy: -205.004 Base-Backbone interact. energy: -0.219 local terms energy: -211.902174 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -62.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -613.598743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.598743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.598743 (E_RNA) where: Base-Base interactions energy: -416.572 where: short stacking energy: -183.225 Base-Backbone interact. energy: 1.833 local terms energy: -198.860179 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -51.183 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: 387 Temperature: 1.150000 Total energy: -584.794167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.794167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.794167 (E_RNA) where: Base-Base interactions energy: -411.707 where: short stacking energy: -179.812 Base-Backbone interact. energy: -0.286 local terms energy: -172.801611 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -570.911695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.911695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.911695 (E_RNA) where: Base-Base interactions energy: -384.036 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.658 local terms energy: -186.217779 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -293.740274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.740274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.740274 (E_RNA) where: Base-Base interactions energy: -167.274 where: short stacking energy: -95.653 Base-Backbone interact. energy: 0.519 local terms energy: -126.985309 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -14.513 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: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -261.686445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.686445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.686445 (E_RNA) where: Base-Base interactions energy: -129.374 where: short stacking energy: -89.842 Base-Backbone interact. energy: 1.451 local terms energy: -133.763322 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -188.764044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.764044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.764044 (E_RNA) where: Base-Base interactions energy: -63.406 where: short stacking energy: -61.483 Base-Backbone interact. energy: -0.531 local terms energy: -124.826778 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -713.759921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.759921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.759921 (E_RNA) where: Base-Base interactions energy: -478.153 where: short stacking energy: -236.498 Base-Backbone interact. energy: -0.062 local terms energy: -235.544867 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -68.581 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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -724.714871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.714871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.714871 (E_RNA) where: Base-Base interactions energy: -494.871 where: short stacking energy: -229.539 Base-Backbone interact. energy: -0.756 local terms energy: -229.087888 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -64.272 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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -659.730929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.730929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.730929 (E_RNA) where: Base-Base interactions energy: -451.288 where: short stacking energy: -183.322 Base-Backbone interact. energy: 0.409 local terms energy: -208.852458 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -49.090 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -658.992060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.992060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.992060 (E_RNA) where: Base-Base interactions energy: -453.075 where: short stacking energy: -210.331 Base-Backbone interact. energy: 1.514 local terms energy: -207.431239 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -53.639 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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -593.864736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.864736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.864736 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.597 local terms energy: -199.398465 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -43.025 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: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -589.556114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.556114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.556114 (E_RNA) where: Base-Base interactions energy: -382.791 where: short stacking energy: -161.168 Base-Backbone interact. energy: 0.144 local terms energy: -206.909359 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -47.845 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -539.874135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.874135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.874135 (E_RNA) where: Base-Base interactions energy: -370.073 where: short stacking energy: -146.816 Base-Backbone interact. energy: 0.537 local terms energy: -170.337909 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -275.834934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.834934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.834934 (E_RNA) where: Base-Base interactions energy: -132.370 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.572 local terms energy: -142.892704 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -196.630380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.630380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.630380 (E_RNA) where: Base-Base interactions energy: -78.763 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.972 local terms energy: -116.894867 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: 1.616 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: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -269.764779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.764779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.764779 (E_RNA) where: Base-Base interactions energy: -146.638 where: short stacking energy: -73.088 Base-Backbone interact. energy: -0.496 local terms energy: -122.629906 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: 1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -732.359452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.359452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.359452 (E_RNA) where: Base-Base interactions energy: -504.936 where: short stacking energy: -234.651 Base-Backbone interact. energy: -0.435 local terms energy: -226.989121 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -65.496 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: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -728.909614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.909614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.909614 (E_RNA) where: Base-Base interactions energy: -495.026 where: short stacking energy: -232.297 Base-Backbone interact. energy: 0.335 local terms energy: -234.218843 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -69.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -665.993347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.993347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.993347 (E_RNA) where: Base-Base interactions energy: -468.877 where: short stacking energy: -191.310 Base-Backbone interact. energy: -0.423 local terms energy: -196.692445 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -44.610 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: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -649.444002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.444002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.444002 (E_RNA) where: Base-Base interactions energy: -443.310 where: short stacking energy: -205.878 Base-Backbone interact. energy: -1.105 local terms energy: -205.029622 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -56.636 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -583.854193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.854193 (E_RNA) where: Base-Base interactions energy: -396.643 where: short stacking energy: -176.716 Base-Backbone interact. energy: -0.727 local terms energy: -186.484466 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -41.630 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: 389 Temperature: 1.150000 Total energy: -578.419152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.419152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.419152 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.346 local terms energy: -176.557607 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -25.749 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: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -592.428653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428653 (E_RNA) where: Base-Base interactions energy: -401.795 where: short stacking energy: -180.652 Base-Backbone interact. energy: 1.449 local terms energy: -192.082990 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -244.964068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.964068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.964068 (E_RNA) where: Base-Base interactions energy: -117.072 where: short stacking energy: -72.582 Base-Backbone interact. energy: -0.775 local terms energy: -127.116771 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.382 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: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -196.241721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.241721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.241721 (E_RNA) where: Base-Base interactions energy: -73.208 where: short stacking energy: -65.688 Base-Backbone interact. energy: 5.388 local terms energy: -128.421118 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -19.678 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -242.078717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.078717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.078717 (E_RNA) where: Base-Base interactions energy: -117.677 where: short stacking energy: -65.305 Base-Backbone interact. energy: 0.760 local terms energy: -125.161532 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -710.880249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.880249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.880249 (E_RNA) where: Base-Base interactions energy: -493.544 where: short stacking energy: -231.988 Base-Backbone interact. energy: -0.580 local terms energy: -216.755978 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -61.804 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -705.591197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.591197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.591197 (E_RNA) where: Base-Base interactions energy: -496.115 where: short stacking energy: -228.235 Base-Backbone interact. energy: -0.028 local terms energy: -209.447857 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -65.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -668.555718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.555718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.555718 (E_RNA) where: Base-Base interactions energy: -470.696 where: short stacking energy: -182.416 Base-Backbone interact. energy: -1.781 local terms energy: -196.078714 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -646.483640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.483640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.483640 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -198.911 Base-Backbone interact. energy: -0.561 local terms energy: -204.959194 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -56.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -595.636738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636738 (E_RNA) where: Base-Base interactions energy: -402.803 where: short stacking energy: -181.857 Base-Backbone interact. energy: -0.368 local terms energy: -192.465622 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -582.743505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.743505 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -158.164 Base-Backbone interact. energy: 0.737 local terms energy: -169.167948 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -37.648 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: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -553.642666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.642666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.642666 (E_RNA) where: Base-Base interactions energy: -364.827 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.672 local terms energy: -188.143006 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.334 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: 390 Temperature: 1.250000 Total energy: -267.010236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.010236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.010236 (E_RNA) where: Base-Base interactions energy: -116.494 where: short stacking energy: -79.953 Base-Backbone interact. energy: -0.303 local terms energy: -150.213498 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -261.911064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.911064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.911064 (E_RNA) where: Base-Base interactions energy: -146.923 where: short stacking energy: -69.364 Base-Backbone interact. energy: -1.317 local terms energy: -113.671574 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -9.978 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: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -189.829098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.829098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.829098 (E_RNA) where: Base-Base interactions energy: -65.665 where: short stacking energy: -64.477 Base-Backbone interact. energy: 0.385 local terms energy: -124.549235 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -1.988 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: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -706.016429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.016429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.016429 (E_RNA) where: Base-Base interactions energy: -473.985 where: short stacking energy: -219.951 Base-Backbone interact. energy: -0.244 local terms energy: -231.786588 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -723.798242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.798242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.798242 (E_RNA) where: Base-Base interactions energy: -487.421 where: short stacking energy: -222.640 Base-Backbone interact. energy: 0.552 local terms energy: -236.929971 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -68.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -667.740060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.740060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.740060 (E_RNA) where: Base-Base interactions energy: -476.086 where: short stacking energy: -189.259 Base-Backbone interact. energy: 1.847 local terms energy: -193.500201 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -637.404649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.404649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.404649 (E_RNA) where: Base-Base interactions energy: -442.919 where: short stacking energy: -185.252 Base-Backbone interact. energy: -0.398 local terms energy: -194.087704 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -576.184977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.184977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.184977 (E_RNA) where: Base-Base interactions energy: -377.512 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.860 local terms energy: -197.812950 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -579.594641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.594641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.594641 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -179.497 Base-Backbone interact. energy: -0.972 local terms energy: -176.491449 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -528.009504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.009504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.009504 (E_RNA) where: Base-Base interactions energy: -348.960 where: short stacking energy: -155.253 Base-Backbone interact. energy: 4.524 local terms energy: -183.573511 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -43.458 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: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -262.609351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.609351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.609351 (E_RNA) where: Base-Base interactions energy: -128.122 where: short stacking energy: -81.319 Base-Backbone interact. energy: -1.029 local terms energy: -133.458326 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -12.230 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -237.628967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.628967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.628967 (E_RNA) where: Base-Base interactions energy: -114.557 where: short stacking energy: -67.559 Base-Backbone interact. energy: -0.266 local terms energy: -122.806154 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -200.852490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.852490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.852490 (E_RNA) where: Base-Base interactions energy: -79.084 where: short stacking energy: -67.465 Base-Backbone interact. energy: 0.352 local terms energy: -122.119944 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: 1.223 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -726.487618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.487618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.487618 (E_RNA) where: Base-Base interactions energy: -495.847 where: short stacking energy: -229.059 Base-Backbone interact. energy: 3.069 local terms energy: -233.709899 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -66.392 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -683.552263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.552263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.552263 (E_RNA) where: Base-Base interactions energy: -468.372 where: short stacking energy: -215.417 Base-Backbone interact. energy: 0.255 local terms energy: -215.435500 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -677.182186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.182186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.182186 (E_RNA) where: Base-Base interactions energy: -466.709 where: short stacking energy: -182.418 Base-Backbone interact. energy: 0.243 local terms energy: -210.716433 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -660.619804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.619804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.619804 (E_RNA) where: Base-Base interactions energy: -455.398 where: short stacking energy: -198.088 Base-Backbone interact. energy: -0.391 local terms energy: -204.831142 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -594.325939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.325939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.325939 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -173.089 Base-Backbone interact. energy: -1.033 local terms energy: -180.537026 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -47.302 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: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -582.039966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.039966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.039966 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -175.389 Base-Backbone interact. energy: -0.002 local terms energy: -188.608885 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.652 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: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -506.104796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.104796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.104796 (E_RNA) where: Base-Base interactions energy: -332.030 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.223 local terms energy: -173.852520 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -330.985717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.985717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.985717 (E_RNA) where: Base-Base interactions energy: -199.354 where: short stacking energy: -102.218 Base-Backbone interact. energy: -0.347 local terms energy: -131.285559 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -23.123 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: 392 Temperature: 1.300000 Total energy: -198.785659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.785659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.785659 (E_RNA) where: Base-Base interactions energy: -77.958 where: short stacking energy: -60.859 Base-Backbone interact. energy: 0.832 local terms energy: -121.659547 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.340 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -186.824328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.824328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.824328 (E_RNA) where: Base-Base interactions energy: -78.334 where: short stacking energy: -44.484 Base-Backbone interact. energy: 1.513 local terms energy: -110.003552 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -14.790 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -721.862707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.862707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.862707 (E_RNA) where: Base-Base interactions energy: -490.387 where: short stacking energy: -217.853 Base-Backbone interact. energy: -0.139 local terms energy: -231.336692 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -63.608 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: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -696.670949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.670949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.670949 (E_RNA) where: Base-Base interactions energy: -479.215 where: short stacking energy: -185.591 Base-Backbone interact. energy: -2.344 local terms energy: -215.112345 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -57.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -682.647927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.647927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.647927 (E_RNA) where: Base-Base interactions energy: -453.999 where: short stacking energy: -204.420 Base-Backbone interact. energy: -0.684 local terms energy: -227.965485 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -641.309244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.309244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.309244 (E_RNA) where: Base-Base interactions energy: -430.825 where: short stacking energy: -190.460 Base-Backbone interact. energy: -1.042 local terms energy: -209.442534 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -568.749926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.749926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749926 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -163.715 Base-Backbone interact. energy: 3.349 local terms energy: -186.316161 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -587.323760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.323760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.323760 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -184.173 Base-Backbone interact. energy: -0.452 local terms energy: -194.899766 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -55.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -523.169816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.169816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.169816 (E_RNA) where: Base-Base interactions energy: -353.936 where: short stacking energy: -147.712 Base-Backbone interact. energy: 3.680 local terms energy: -172.913868 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -43.469 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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -337.574653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.574653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.574653 (E_RNA) where: Base-Base interactions energy: -187.764 where: short stacking energy: -104.056 Base-Backbone interact. energy: -1.501 local terms energy: -148.310191 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -18.446 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: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -207.317636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.317636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.317636 (E_RNA) where: Base-Base interactions energy: -88.354 where: short stacking energy: -47.011 Base-Backbone interact. energy: -0.887 local terms energy: -118.076550 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -23.865 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -237.060419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.060419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.060419 (E_RNA) where: Base-Base interactions energy: -111.182 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.531 local terms energy: -125.347694 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -3.804 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: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -737.958618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.958618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.958618 (E_RNA) where: Base-Base interactions energy: -496.246 where: short stacking energy: -235.417 Base-Backbone interact. energy: -0.205 local terms energy: -241.507689 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -70.272 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: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -687.738648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.738648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.738648 (E_RNA) where: Base-Base interactions energy: -481.253 where: short stacking energy: -182.889 Base-Backbone interact. energy: -3.795 local terms energy: -202.690072 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -677.339866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.339866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.339866 (E_RNA) where: Base-Base interactions energy: -468.706 where: short stacking energy: -210.839 Base-Backbone interact. energy: -0.572 local terms energy: -208.062415 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -673.354209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.354209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.354209 (E_RNA) where: Base-Base interactions energy: -460.024 where: short stacking energy: -209.620 Base-Backbone interact. energy: -0.501 local terms energy: -212.829239 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -61.047 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: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -592.978512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.978512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.978512 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.479 local terms energy: -192.993710 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -45.562 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: 394 Temperature: 1.150000 Total energy: -584.105857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105857 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.198 local terms energy: -179.924813 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -48.948 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: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -507.711446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.711446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.711446 (E_RNA) where: Base-Base interactions energy: -336.233 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.571 local terms energy: -170.906756 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -43.788 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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -322.024679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.024679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.024679 (E_RNA) where: Base-Base interactions energy: -175.123 where: short stacking energy: -93.409 Base-Backbone interact. energy: -0.535 local terms energy: -146.366486 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -22.586 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: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -208.463705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.463705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.463705 (E_RNA) where: Base-Base interactions energy: -95.844 where: short stacking energy: -81.093 Base-Backbone interact. energy: 0.952 local terms energy: -113.572047 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -239.381619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.381619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.381619 (E_RNA) where: Base-Base interactions energy: -113.200 where: short stacking energy: -60.894 Base-Backbone interact. energy: 2.013 local terms energy: -128.194228 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -24.508 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -737.823162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.823162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.823162 (E_RNA) where: Base-Base interactions energy: -499.284 where: short stacking energy: -237.148 Base-Backbone interact. energy: -0.557 local terms energy: -237.981871 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -65.022 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -719.055077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.055077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.055077 (E_RNA) where: Base-Base interactions energy: -499.149 where: short stacking energy: -229.972 Base-Backbone interact. energy: -0.137 local terms energy: -219.768963 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -677.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.938102 (E_RNA) where: Base-Base interactions energy: -486.163 where: short stacking energy: -185.494 Base-Backbone interact. energy: -1.459 local terms energy: -190.315993 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -648.368206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.368206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.368206 (E_RNA) where: Base-Base interactions energy: -444.034 where: short stacking energy: -201.426 Base-Backbone interact. energy: 0.687 local terms energy: -205.020823 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -55.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -590.310360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.310360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.310360 (E_RNA) where: Base-Base interactions energy: -390.025 where: short stacking energy: -181.369 Base-Backbone interact. energy: -0.143 local terms energy: -200.142951 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -51.635 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -565.097228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.097228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.097228 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.735 local terms energy: -171.429062 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -485.605449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.605449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.605449 (E_RNA) where: Base-Base interactions energy: -307.151 where: short stacking energy: -136.744 Base-Backbone interact. energy: 0.237 local terms energy: -178.691937 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -274.575779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.575779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.575779 (E_RNA) where: Base-Base interactions energy: -141.019 where: short stacking energy: -84.688 Base-Backbone interact. energy: 1.828 local terms energy: -135.384595 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -190.227781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.227781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.227781 (E_RNA) where: Base-Base interactions energy: -89.257 where: short stacking energy: -57.472 Base-Backbone interact. energy: 1.123 local terms energy: -102.094071 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: 0.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -216.323361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.323361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.323361 (E_RNA) where: Base-Base interactions energy: -104.992 where: short stacking energy: -58.589 Base-Backbone interact. energy: -1.588 local terms energy: -109.743420 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -18.826 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -715.337766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.337766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.337766 (E_RNA) where: Base-Base interactions energy: -490.143 where: short stacking energy: -233.535 Base-Backbone interact. energy: -0.014 local terms energy: -225.180960 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -709.734652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.734652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.734652 (E_RNA) where: Base-Base interactions energy: -480.452 where: short stacking energy: -221.845 Base-Backbone interact. energy: -0.086 local terms energy: -229.196238 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -61.720 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -664.193698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.193698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.193698 (E_RNA) where: Base-Base interactions energy: -467.417 where: short stacking energy: -210.045 Base-Backbone interact. energy: 1.647 local terms energy: -198.423591 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -647.785902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.785902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.785902 (E_RNA) where: Base-Base interactions energy: -446.736 where: short stacking energy: -185.274 Base-Backbone interact. energy: -3.146 local terms energy: -197.904013 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -584.739454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.739454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739454 (E_RNA) where: Base-Base interactions energy: -387.819 where: short stacking energy: -182.709 Base-Backbone interact. energy: -0.716 local terms energy: -196.205170 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -551.840472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.840472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.840472 (E_RNA) where: Base-Base interactions energy: -387.229 where: short stacking energy: -155.975 Base-Backbone interact. energy: 0.993 local terms energy: -165.604403 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -469.470147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.470147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.470147 (E_RNA) where: Base-Base interactions energy: -293.708 where: short stacking energy: -132.860 Base-Backbone interact. energy: -0.997 local terms energy: -174.765215 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -36.392 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: 396 Temperature: 1.250000 Total energy: -260.975174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.975174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.975174 (E_RNA) where: Base-Base interactions energy: -152.689 where: short stacking energy: -76.778 Base-Backbone interact. energy: 3.270 local terms energy: -111.556183 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: 0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -223.109574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.109574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.109574 (E_RNA) where: Base-Base interactions energy: -104.238 where: short stacking energy: -64.632 Base-Backbone interact. energy: -1.100 local terms energy: -117.771652 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -169.629144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.629144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.629144 (E_RNA) where: Base-Base interactions energy: -59.816 where: short stacking energy: -57.057 Base-Backbone interact. energy: -0.557 local terms energy: -109.255957 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -19.708 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: 397 Temperature: 0.900000 Total energy: -717.440088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.440088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.440088 (E_RNA) where: Base-Base interactions energy: -491.652 where: short stacking energy: -231.566 Base-Backbone interact. energy: -0.336 local terms energy: -225.452030 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -66.182 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: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -722.502766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.502766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.502766 (E_RNA) where: Base-Base interactions energy: -493.092 where: short stacking energy: -225.572 Base-Backbone interact. energy: -0.075 local terms energy: -229.335118 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -66.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -624.544061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.544061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.544061 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -186.041 Base-Backbone interact. energy: 0.609 local terms energy: -202.807799 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -656.343090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.343090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.343090 (E_RNA) where: Base-Base interactions energy: -455.583 where: short stacking energy: -188.227 Base-Backbone interact. energy: -0.378 local terms energy: -200.382411 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -582.817406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.817406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.817406 (E_RNA) where: Base-Base interactions energy: -384.515 where: short stacking energy: -172.804 Base-Backbone interact. energy: -1.472 local terms energy: -196.829993 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -583.016066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.016066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.016066 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -157.632 Base-Backbone interact. energy: 0.396 local terms energy: -176.269173 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -41.952 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -474.328483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.328483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.328483 (E_RNA) where: Base-Base interactions energy: -313.708 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.827 local terms energy: -159.792845 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -290.264221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.264221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.264221 (E_RNA) where: Base-Base interactions energy: -160.567 where: short stacking energy: -86.076 Base-Backbone interact. energy: -0.438 local terms energy: -129.259337 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -12.280 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: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -180.156238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.156238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.156238 (E_RNA) where: Base-Base interactions energy: -68.044 where: short stacking energy: -50.812 Base-Backbone interact. energy: 1.134 local terms energy: -113.246072 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: 9.637 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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -189.013692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.013692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.013692 (E_RNA) where: Base-Base interactions energy: -64.821 where: short stacking energy: -62.059 Base-Backbone interact. energy: -0.946 local terms energy: -123.246630 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: 2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -719.203560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.203560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.203560 (E_RNA) where: Base-Base interactions energy: -491.579 where: short stacking energy: -227.687 Base-Backbone interact. energy: -1.654 local terms energy: -225.970804 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -61.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -719.556118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.556118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.556118 (E_RNA) where: Base-Base interactions energy: -487.942 where: short stacking energy: -228.644 Base-Backbone interact. energy: -0.641 local terms energy: -230.972976 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -686.332205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.332205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.332205 (E_RNA) where: Base-Base interactions energy: -474.232 where: short stacking energy: -198.587 Base-Backbone interact. energy: -2.428 local terms energy: -209.671772 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -53.731 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: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -645.568748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.568748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.568748 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -194.770 Base-Backbone interact. energy: -0.359 local terms energy: -203.737411 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -589.874695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.874695 (E_RNA) where: Base-Base interactions energy: -410.031 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.159 local terms energy: -179.684536 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -576.631001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.631001 (E_RNA) where: Base-Base interactions energy: -381.929 where: short stacking energy: -186.151 Base-Backbone interact. energy: -0.500 local terms energy: -194.201569 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -422.853635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.853635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.853635 (E_RNA) where: Base-Base interactions energy: -265.217 where: short stacking energy: -117.904 Base-Backbone interact. energy: -1.421 local terms energy: -156.215468 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -319.158509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.158509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.158509 (E_RNA) where: Base-Base interactions energy: -167.575 where: short stacking energy: -92.966 Base-Backbone interact. energy: -0.124 local terms energy: -151.459149 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -205.134780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.134780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.134780 (E_RNA) where: Base-Base interactions energy: -77.124 where: short stacking energy: -54.203 Base-Backbone interact. energy: -2.227 local terms energy: -125.783061 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: 8.000 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -182.363544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.363544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.363544 (E_RNA) where: Base-Base interactions energy: -73.351 where: short stacking energy: -33.201 Base-Backbone interact. energy: -0.482 local terms energy: -108.531158 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: 0.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -712.277436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.277436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.277436 (E_RNA) where: Base-Base interactions energy: -486.802 where: short stacking energy: -229.583 Base-Backbone interact. energy: -0.027 local terms energy: -225.448209 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -67.910 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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -704.210406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.210406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.210406 (E_RNA) where: Base-Base interactions energy: -475.233 where: short stacking energy: -214.716 Base-Backbone interact. energy: -0.030 local terms energy: -228.947962 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -63.429 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -681.128047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.128047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.128047 (E_RNA) where: Base-Base interactions energy: -474.928 where: short stacking energy: -192.651 Base-Backbone interact. energy: -0.552 local terms energy: -205.647473 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.134 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -646.249388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.249388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.249388 (E_RNA) where: Base-Base interactions energy: -446.586 where: short stacking energy: -194.140 Base-Backbone interact. energy: -0.964 local terms energy: -198.699786 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -601.707947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.707947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.707947 (E_RNA) where: Base-Base interactions energy: -405.122 where: short stacking energy: -164.514 Base-Backbone interact. energy: 2.147 local terms energy: -198.732722 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -44.293 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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -574.135143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.135143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.135143 (E_RNA) where: Base-Base interactions energy: -382.273 where: short stacking energy: -173.973 Base-Backbone interact. energy: 0.070 local terms energy: -191.931574 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -54.838 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: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -392.906737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.906737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.906737 (E_RNA) where: Base-Base interactions energy: -244.577 where: short stacking energy: -131.341 Base-Backbone interact. energy: -0.383 local terms energy: -147.947329 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -322.026813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.026813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.026813 (E_RNA) where: Base-Base interactions energy: -169.966 where: short stacking energy: -89.355 Base-Backbone interact. energy: -0.162 local terms energy: -151.899263 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -15.921 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: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -183.368031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.368031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.368031 (E_RNA) where: Base-Base interactions energy: -60.116 where: short stacking energy: -52.075 Base-Backbone interact. energy: -0.289 local terms energy: -122.962646 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -10.802 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -206.027279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.027279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.027279 (E_RNA) where: Base-Base interactions energy: -81.293 where: short stacking energy: -66.075 Base-Backbone interact. energy: -0.326 local terms energy: -124.408498 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -4.467 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: 400 Temperature: 0.900000 Total energy: -733.796362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.796362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.796362 (E_RNA) where: Base-Base interactions energy: -496.516 where: short stacking energy: -239.297 Base-Backbone interact. energy: -0.014 local terms energy: -237.265833 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -68.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -702.342555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.342555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.342555 (E_RNA) where: Base-Base interactions energy: -475.813 where: short stacking energy: -225.858 Base-Backbone interact. energy: -0.049 local terms energy: -226.480802 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -59.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -671.921798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.921798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.921798 (E_RNA) where: Base-Base interactions energy: -478.952 where: short stacking energy: -183.150 Base-Backbone interact. energy: -0.655 local terms energy: -192.315326 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -47.729 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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -635.111736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.111736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.111736 (E_RNA) where: Base-Base interactions energy: -434.570 where: short stacking energy: -198.651 Base-Backbone interact. energy: -0.002 local terms energy: -200.540101 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -54.192 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: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -602.357138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.357138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.357138 (E_RNA) where: Base-Base interactions energy: -398.375 where: short stacking energy: -183.493 Base-Backbone interact. energy: -0.819 local terms energy: -203.163430 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -572.785762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.785762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785762 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.592 local terms energy: -177.860562 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -436.116028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.116028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.116028 (E_RNA) where: Base-Base interactions energy: -293.501 where: short stacking energy: -122.866 Base-Backbone interact. energy: -0.219 local terms energy: -142.395423 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -295.657817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.657817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.657817 (E_RNA) where: Base-Base interactions energy: -166.846 where: short stacking energy: -93.741 Base-Backbone interact. energy: -0.320 local terms energy: -128.491720 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -12.516 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: -201.338023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.338023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.338023 (E_RNA) where: Base-Base interactions energy: -78.836 where: short stacking energy: -58.601 Base-Backbone interact. energy: 0.273 local terms energy: -122.775314 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -188.231817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.231817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.231817 (E_RNA) where: Base-Base interactions energy: -53.395 where: short stacking energy: -47.148 Base-Backbone interact. energy: -0.101 local terms energy: -134.735943 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -717.191037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.191037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.191037 (E_RNA) where: Base-Base interactions energy: -486.186 where: short stacking energy: -232.708 Base-Backbone interact. energy: -0.080 local terms energy: -230.924782 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -64.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -719.430131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.430131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.430131 (E_RNA) where: Base-Base interactions energy: -485.805 where: short stacking energy: -226.632 Base-Backbone interact. energy: -0.366 local terms energy: -233.259102 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -674.450131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.450131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.450131 (E_RNA) where: Base-Base interactions energy: -491.486 where: short stacking energy: -202.512 Base-Backbone interact. energy: 3.227 local terms energy: -186.190207 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -51.246 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: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -646.116140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.116140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.116140 (E_RNA) where: Base-Base interactions energy: -445.075 where: short stacking energy: -188.992 Base-Backbone interact. energy: -0.430 local terms energy: -200.611001 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -576.966845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.966845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.966845 (E_RNA) where: Base-Base interactions energy: -398.462 where: short stacking energy: -182.084 Base-Backbone interact. energy: -0.298 local terms energy: -178.207180 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -573.112389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.112389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.112389 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.137 local terms energy: -172.603861 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -41.221 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: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -450.431903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.431903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.431903 (E_RNA) where: Base-Base interactions energy: -287.408 where: short stacking energy: -120.587 Base-Backbone interact. energy: -0.241 local terms energy: -162.782638 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -274.768540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.768540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.768540 (E_RNA) where: Base-Base interactions energy: -124.928 where: short stacking energy: -80.992 Base-Backbone interact. energy: -0.598 local terms energy: -149.242241 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -230.565138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.565138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.565138 (E_RNA) where: Base-Base interactions energy: -107.468 where: short stacking energy: -60.815 Base-Backbone interact. energy: 2.215 local terms energy: -125.312182 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -17.299 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: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -184.651423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.651423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.651423 (E_RNA) where: Base-Base interactions energy: -65.899 where: short stacking energy: -46.844 Base-Backbone interact. energy: -0.727 local terms energy: -118.025594 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: 4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -724.438801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.438801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.438801 (E_RNA) where: Base-Base interactions energy: -494.126 where: short stacking energy: -239.172 Base-Backbone interact. energy: 0.693 local terms energy: -231.005590 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -703.222066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.222066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.222066 (E_RNA) where: Base-Base interactions energy: -479.087 where: short stacking energy: -218.646 Base-Backbone interact. energy: -0.217 local terms energy: -223.917657 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -61.259 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: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -647.591625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.591625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.591625 (E_RNA) where: Base-Base interactions energy: -450.009 where: short stacking energy: -197.315 Base-Backbone interact. energy: -0.777 local terms energy: -196.805836 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -664.916039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.916039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.916039 (E_RNA) where: Base-Base interactions energy: -470.311 where: short stacking energy: -190.254 Base-Backbone interact. energy: 0.476 local terms energy: -195.081259 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -585.943487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.943487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.943487 (E_RNA) where: Base-Base interactions energy: -383.323 where: short stacking energy: -177.831 Base-Backbone interact. energy: -0.848 local terms energy: -201.772463 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -57.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -576.698367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.698367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698367 (E_RNA) where: Base-Base interactions energy: -384.958 where: short stacking energy: -158.545 Base-Backbone interact. energy: -1.132 local terms energy: -190.608472 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -49.062 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: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -409.366630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.366630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.366630 (E_RNA) where: Base-Base interactions energy: -259.112 where: short stacking energy: -124.132 Base-Backbone interact. energy: -0.487 local terms energy: -149.767894 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -27.678 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: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -268.761339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.761339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.761339 (E_RNA) where: Base-Base interactions energy: -164.855 where: short stacking energy: -78.848 Base-Backbone interact. energy: 3.794 local terms energy: -107.700040 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: 1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -205.230040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.230040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.230040 (E_RNA) where: Base-Base interactions energy: -86.527 where: short stacking energy: -66.674 Base-Backbone interact. energy: -0.574 local terms energy: -118.128570 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: 0.688 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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -212.989442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.989442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.989442 (E_RNA) where: Base-Base interactions energy: -98.774 where: short stacking energy: -51.263 Base-Backbone interact. energy: 0.707 local terms energy: -114.922856 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -734.613409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.613409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.613409 (E_RNA) where: Base-Base interactions energy: -490.293 where: short stacking energy: -234.270 Base-Backbone interact. energy: -0.390 local terms energy: -243.930498 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -68.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -709.296800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.296800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.296800 (E_RNA) where: Base-Base interactions energy: -484.534 where: short stacking energy: -221.319 Base-Backbone interact. energy: -0.181 local terms energy: -224.581759 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -64.571 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: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -667.282193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.282193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.282193 (E_RNA) where: Base-Base interactions energy: -455.335 where: short stacking energy: -205.715 Base-Backbone interact. energy: -0.669 local terms energy: -211.277775 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -601.929649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.929649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.929649 (E_RNA) where: Base-Base interactions energy: -388.422 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.404 local terms energy: -213.103981 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -59.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -648.289968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.289968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.289968 (E_RNA) where: Base-Base interactions energy: -457.910 where: short stacking energy: -178.730 Base-Backbone interact. energy: -0.907 local terms energy: -189.473526 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -580.108416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.108416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.108416 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.136 local terms energy: -176.274250 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -420.910308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.910308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.910308 (E_RNA) where: Base-Base interactions energy: -243.579 where: short stacking energy: -140.217 Base-Backbone interact. energy: -0.995 local terms energy: -176.336480 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -210.207696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.207696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.207696 (E_RNA) where: Base-Base interactions energy: -87.940 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.487 local terms energy: -121.780462 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: 3.823 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -248.419252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.419252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.419252 (E_RNA) where: Base-Base interactions energy: -121.680 where: short stacking energy: -66.598 Base-Backbone interact. energy: 1.216 local terms energy: -127.955102 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -187.163143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.163143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.163143 (E_RNA) where: Base-Base interactions energy: -55.846 where: short stacking energy: -47.175 Base-Backbone interact. energy: -1.425 local terms energy: -129.891691 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -28.833 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -729.362782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.362782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.362782 (E_RNA) where: Base-Base interactions energy: -487.882 where: short stacking energy: -230.545 Base-Backbone interact. energy: -0.864 local terms energy: -240.617508 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -69.532 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -709.875128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.875128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.875128 (E_RNA) where: Base-Base interactions energy: -475.005 where: short stacking energy: -224.342 Base-Backbone interact. energy: -0.272 local terms energy: -234.598062 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -63.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -640.327550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.327550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.327550 (E_RNA) where: Base-Base interactions energy: -440.630 where: short stacking energy: -205.856 Base-Backbone interact. energy: -0.750 local terms energy: -198.947221 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -598.778197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.778197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.778197 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -167.328 Base-Backbone interact. energy: 0.367 local terms energy: -205.150602 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -55.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -672.306725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.306725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.306725 (E_RNA) where: Base-Base interactions energy: -465.125 where: short stacking energy: -192.036 Base-Backbone interact. energy: -0.716 local terms energy: -206.465275 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -561.398185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.398185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398185 (E_RNA) where: Base-Base interactions energy: -379.442 where: short stacking energy: -155.386 Base-Backbone interact. energy: 0.034 local terms energy: -181.990919 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -414.585058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.585058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.585058 (E_RNA) where: Base-Base interactions energy: -250.098 where: short stacking energy: -126.162 Base-Backbone interact. energy: 0.581 local terms energy: -165.067887 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -224.040900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.040900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.040900 (E_RNA) where: Base-Base interactions energy: -86.458 where: short stacking energy: -70.911 Base-Backbone interact. energy: -0.743 local terms energy: -136.840014 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -3.767 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: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -186.445575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.445575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.445575 (E_RNA) where: Base-Base interactions energy: -63.148 where: short stacking energy: -43.584 Base-Backbone interact. energy: -0.698 local terms energy: -122.599227 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: 0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -286.761788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.761788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.761788 (E_RNA) where: Base-Base interactions energy: -150.269 where: short stacking energy: -94.192 Base-Backbone interact. energy: -0.247 local terms energy: -136.246392 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -746.218450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.218450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.218450 (E_RNA) where: Base-Base interactions energy: -516.326 where: short stacking energy: -242.430 Base-Backbone interact. energy: -1.141 local terms energy: -228.751700 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -70.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -701.832876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.832876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.832876 (E_RNA) where: Base-Base interactions energy: -479.291 where: short stacking energy: -219.502 Base-Backbone interact. energy: 0.104 local terms energy: -222.645235 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -673.040580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.040580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.040580 (E_RNA) where: Base-Base interactions energy: -456.787 where: short stacking energy: -201.970 Base-Backbone interact. energy: -0.847 local terms energy: -215.407020 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -61.085 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: 405 Temperature: 1.050000 Total energy: -658.574555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.574555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.574555 (E_RNA) where: Base-Base interactions energy: -469.550 where: short stacking energy: -189.195 Base-Backbone interact. energy: 1.174 local terms energy: -190.197929 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -52.977 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -575.181882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.181882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.181882 (E_RNA) where: Base-Base interactions energy: -377.109 where: short stacking energy: -181.359 Base-Backbone interact. energy: -0.414 local terms energy: -197.658673 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -54.329 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: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -546.341635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.341635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.341635 (E_RNA) where: Base-Base interactions energy: -365.104 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.545 local terms energy: -180.692576 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -43.447 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: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -428.727833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.727833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.727833 (E_RNA) where: Base-Base interactions energy: -249.269 where: short stacking energy: -134.149 Base-Backbone interact. energy: -0.233 local terms energy: -179.226477 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -40.145 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -199.107518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.107518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.107518 (E_RNA) where: Base-Base interactions energy: -78.525 where: short stacking energy: -48.609 Base-Backbone interact. energy: -1.709 local terms energy: -118.873718 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: 1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -204.095566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.095566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.095566 (E_RNA) where: Base-Base interactions energy: -84.743 where: short stacking energy: -58.583 Base-Backbone interact. energy: 1.188 local terms energy: -120.540667 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -258.070910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.070910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.070910 (E_RNA) where: Base-Base interactions energy: -133.150 where: short stacking energy: -71.930 Base-Backbone interact. energy: 0.142 local terms energy: -125.062516 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -6.248 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: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -724.245533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.245533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.245533 (E_RNA) where: Base-Base interactions energy: -495.378 where: short stacking energy: -230.246 Base-Backbone interact. energy: -0.603 local terms energy: -228.264614 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -70.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -712.450746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.450746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.450746 (E_RNA) where: Base-Base interactions energy: -483.215 where: short stacking energy: -226.119 Base-Backbone interact. energy: -0.344 local terms energy: -228.891637 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -65.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -662.358574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.358574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.358574 (E_RNA) where: Base-Base interactions energy: -453.742 where: short stacking energy: -181.960 Base-Backbone interact. energy: -1.178 local terms energy: -207.438753 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -641.202344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.202344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.202344 (E_RNA) where: Base-Base interactions energy: -452.826 where: short stacking energy: -202.192 Base-Backbone interact. energy: 0.676 local terms energy: -189.052687 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -51.900 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -577.682993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.682993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.682993 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -161.103 Base-Backbone interact. energy: 2.367 local terms energy: -178.250958 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -577.667907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.667907 (E_RNA) where: Base-Base interactions energy: -385.267 where: short stacking energy: -167.044 Base-Backbone interact. energy: 0.314 local terms energy: -192.714733 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -439.222066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.222066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.222066 (E_RNA) where: Base-Base interactions energy: -266.532 where: short stacking energy: -137.432 Base-Backbone interact. energy: -1.243 local terms energy: -171.447298 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -233.933958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.933958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.933958 (E_RNA) where: Base-Base interactions energy: -108.617 where: short stacking energy: -80.107 Base-Backbone interact. energy: 0.040 local terms energy: -125.357327 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -5.467 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: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -205.442219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.442219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.442219 (E_RNA) where: Base-Base interactions energy: -79.509 where: short stacking energy: -48.227 Base-Backbone interact. energy: -0.669 local terms energy: -125.264143 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -27.653 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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -186.987967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.987967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.987967 (E_RNA) where: Base-Base interactions energy: -66.097 where: short stacking energy: -58.387 Base-Backbone interact. energy: 4.102 local terms energy: -124.992959 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: 3.639 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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -728.518699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.518699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.518699 (E_RNA) where: Base-Base interactions energy: -503.829 where: short stacking energy: -239.306 Base-Backbone interact. energy: -0.671 local terms energy: -224.019066 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -66.277 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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -712.098770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.098770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.098770 (E_RNA) where: Base-Base interactions energy: -497.218 where: short stacking energy: -233.443 Base-Backbone interact. energy: -0.214 local terms energy: -214.666159 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -66.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -672.881320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.881320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.881320 (E_RNA) where: Base-Base interactions energy: -467.438 where: short stacking energy: -185.736 Base-Backbone interact. energy: -0.295 local terms energy: -205.148035 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -662.740477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.740477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.740477 (E_RNA) where: Base-Base interactions energy: -462.066 where: short stacking energy: -212.523 Base-Backbone interact. energy: -0.989 local terms energy: -199.685403 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -601.324677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.324677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324677 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -171.389 Base-Backbone interact. energy: -1.043 local terms energy: -180.614103 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -598.448129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.448129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448129 (E_RNA) where: Base-Base interactions energy: -406.396 where: short stacking energy: -173.550 Base-Backbone interact. energy: 0.844 local terms energy: -192.896176 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -401.192160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.192160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.192160 (E_RNA) where: Base-Base interactions energy: -242.857 where: short stacking energy: -103.342 Base-Backbone interact. energy: -1.239 local terms energy: -157.095331 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -216.790099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.790099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.790099 (E_RNA) where: Base-Base interactions energy: -90.285 where: short stacking energy: -72.695 Base-Backbone interact. energy: -0.419 local terms energy: -126.086591 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -187.600190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.600190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.600190 (E_RNA) where: Base-Base interactions energy: -55.872 where: short stacking energy: -49.105 Base-Backbone interact. energy: -1.830 local terms energy: -129.898303 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: 1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -194.800848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.800848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.800848 (E_RNA) where: Base-Base interactions energy: -88.046 where: short stacking energy: -47.393 Base-Backbone interact. energy: -1.721 local terms energy: -105.033574 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: 7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -728.974428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.974428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.974428 (E_RNA) where: Base-Base interactions energy: -507.206 where: short stacking energy: -241.577 Base-Backbone interact. energy: -2.052 local terms energy: -219.715879 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -68.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -716.834192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.834192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.834192 (E_RNA) where: Base-Base interactions energy: -484.903 where: short stacking energy: -227.742 Base-Backbone interact. energy: -0.201 local terms energy: -231.730330 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -66.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -687.590450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.590450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.590450 (E_RNA) where: Base-Base interactions energy: -472.243 where: short stacking energy: -188.058 Base-Backbone interact. energy: -0.916 local terms energy: -214.431617 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -611.381128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.381128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.381128 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -185.607 Base-Backbone interact. energy: -0.612 local terms energy: -179.911990 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -602.424705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.424705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424705 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -185.843 Base-Backbone interact. energy: 0.080 local terms energy: -201.145965 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -58.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -572.120614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.120614 (E_RNA) where: Base-Base interactions energy: -389.013 where: short stacking energy: -169.094 Base-Backbone interact. energy: -1.341 local terms energy: -181.766396 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -415.914906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.914906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.914906 (E_RNA) where: Base-Base interactions energy: -249.607 where: short stacking energy: -105.291 Base-Backbone interact. energy: -1.013 local terms energy: -165.294624 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -225.707440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.707440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.707440 (E_RNA) where: Base-Base interactions energy: -89.698 where: short stacking energy: -68.224 Base-Backbone interact. energy: -0.144 local terms energy: -135.865432 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -28.211 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -198.659298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.659298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.659298 (E_RNA) where: Base-Base interactions energy: -85.937 where: short stacking energy: -74.626 Base-Backbone interact. energy: 2.183 local terms energy: -114.904394 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: 2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -179.633424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.633424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.633424 (E_RNA) where: Base-Base interactions energy: -75.820 where: short stacking energy: -50.197 Base-Backbone interact. energy: 0.076 local terms energy: -103.889265 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -10.401 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -729.751440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.751440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.751440 (E_RNA) where: Base-Base interactions energy: -499.033 where: short stacking energy: -234.263 Base-Backbone interact. energy: -0.627 local terms energy: -230.091507 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -70.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -704.380619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.380619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.380619 (E_RNA) where: Base-Base interactions energy: -477.024 where: short stacking energy: -221.371 Base-Backbone interact. energy: -0.169 local terms energy: -227.186999 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -686.308662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.308662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.308662 (E_RNA) where: Base-Base interactions energy: -479.123 where: short stacking energy: -197.344 Base-Backbone interact. energy: -2.026 local terms energy: -205.159567 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -53.901 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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -628.730336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.730336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.730336 (E_RNA) where: Base-Base interactions energy: -432.245 where: short stacking energy: -188.944 Base-Backbone interact. energy: -2.245 local terms energy: -194.240281 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -44.042 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: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -591.244601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.244601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.244601 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -175.445 Base-Backbone interact. energy: -0.570 local terms energy: -191.168411 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -575.105347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.105347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.105347 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -153.538 Base-Backbone interact. energy: 0.083 local terms energy: -184.485011 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -410.770254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.770254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.770254 (E_RNA) where: Base-Base interactions energy: -266.020 where: short stacking energy: -122.078 Base-Backbone interact. energy: 1.056 local terms energy: -145.805676 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -226.766596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.766596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.766596 (E_RNA) where: Base-Base interactions energy: -86.831 where: short stacking energy: -66.317 Base-Backbone interact. energy: -0.436 local terms energy: -139.499299 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -206.768831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.768831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.768831 (E_RNA) where: Base-Base interactions energy: -68.860 where: short stacking energy: -62.255 Base-Backbone interact. energy: 1.004 local terms energy: -138.913479 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -11.742 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: 409 Temperature: 1.350000 Total energy: -176.243720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.243720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.243720 (E_RNA) where: Base-Base interactions energy: -68.107 where: short stacking energy: -54.656 Base-Backbone interact. energy: 0.278 local terms energy: -108.414980 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.625 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -739.411749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.411749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.411749 (E_RNA) where: Base-Base interactions energy: -507.294 where: short stacking energy: -235.646 Base-Backbone interact. energy: -0.202 local terms energy: -231.914941 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -70.622 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: 410 Temperature: 0.950000 Total energy: -725.915283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.915283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.915283 (E_RNA) where: Base-Base interactions energy: -500.800 where: short stacking energy: -238.900 Base-Backbone interact. energy: -0.016 local terms energy: -225.099679 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -65.291 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: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -678.085554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.085554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.085554 (E_RNA) where: Base-Base interactions energy: -470.184 where: short stacking energy: -189.499 Base-Backbone interact. energy: -0.729 local terms energy: -207.172823 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -53.347 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: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -646.297171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.297171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.297171 (E_RNA) where: Base-Base interactions energy: -436.730 where: short stacking energy: -188.746 Base-Backbone interact. energy: -1.314 local terms energy: -208.252942 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -49.321 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -603.696819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.696819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696819 (E_RNA) where: Base-Base interactions energy: -413.334 where: short stacking energy: -174.763 Base-Backbone interact. energy: -1.197 local terms energy: -189.166475 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -593.108470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.108470 (E_RNA) where: Base-Base interactions energy: -390.248 where: short stacking energy: -181.145 Base-Backbone interact. energy: -0.385 local terms energy: -202.475371 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -423.469921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.469921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.469921 (E_RNA) where: Base-Base interactions energy: -257.155 where: short stacking energy: -135.764 Base-Backbone interact. energy: 0.090 local terms energy: -166.405199 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -215.351414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.351414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.351414 (E_RNA) where: Base-Base interactions energy: -75.140 where: short stacking energy: -64.141 Base-Backbone interact. energy: 1.955 local terms energy: -142.166431 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: 5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -241.469183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.469183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.469183 (E_RNA) where: Base-Base interactions energy: -108.554 where: short stacking energy: -54.313 Base-Backbone interact. energy: 2.583 local terms energy: -135.498100 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: 2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -199.619477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.619477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.619477 (E_RNA) where: Base-Base interactions energy: -80.675 where: short stacking energy: -67.882 Base-Backbone interact. energy: 1.122 local terms energy: -120.066247 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -14.778 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -738.142053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.142053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.142053 (E_RNA) where: Base-Base interactions energy: -500.686 where: short stacking energy: -245.395 Base-Backbone interact. energy: -0.821 local terms energy: -236.634872 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -72.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -682.964168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.964168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.964168 (E_RNA) where: Base-Base interactions energy: -464.992 where: short stacking energy: -188.511 Base-Backbone interact. energy: -1.138 local terms energy: -216.834166 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -54.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -704.065757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.065757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.065757 (E_RNA) where: Base-Base interactions energy: -473.495 where: short stacking energy: -216.644 Base-Backbone interact. energy: -0.048 local terms energy: -230.521967 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -62.702 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -641.271587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.271587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.271587 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -188.713 Base-Backbone interact. energy: 0.373 local terms energy: -208.387717 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -584.207057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.207057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.207057 (E_RNA) where: Base-Base interactions energy: -399.359 where: short stacking energy: -154.701 Base-Backbone interact. energy: 5.382 local terms energy: -190.229909 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -37.304 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: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -582.289637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.289637 (E_RNA) where: Base-Base interactions energy: -399.034 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.644 local terms energy: -182.612351 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -442.093359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.093359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.093359 (E_RNA) where: Base-Base interactions energy: -276.851 where: short stacking energy: -139.762 Base-Backbone interact. energy: -0.935 local terms energy: -164.306925 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -213.441108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.441108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.441108 (E_RNA) where: Base-Base interactions energy: -70.125 where: short stacking energy: -58.686 Base-Backbone interact. energy: -1.619 local terms energy: -141.697812 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -6.781 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: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -201.078417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.078417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.078417 (E_RNA) where: Base-Base interactions energy: -69.621 where: short stacking energy: -57.415 Base-Backbone interact. energy: 0.624 local terms energy: -132.080659 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -6.921 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: 411 Temperature: 1.350000 Total energy: -180.633608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.633608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.633608 (E_RNA) where: Base-Base interactions energy: -69.925 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.675 local terms energy: -110.034009 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: 1.958 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: 412 Temperature: 0.900000 Total energy: -710.568379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.568379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.568379 (E_RNA) where: Base-Base interactions energy: -488.145 where: short stacking energy: -192.900 Base-Backbone interact. energy: 1.678 local terms energy: -224.100614 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -57.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -718.033865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.033865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.033865 (E_RNA) where: Base-Base interactions energy: -487.359 where: short stacking energy: -223.609 Base-Backbone interact. energy: -0.036 local terms energy: -230.638336 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -68.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -689.109678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.109678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.109678 (E_RNA) where: Base-Base interactions energy: -474.128 where: short stacking energy: -211.800 Base-Backbone interact. energy: 0.230 local terms energy: -215.211345 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -59.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -637.552068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.552068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.552068 (E_RNA) where: Base-Base interactions energy: -433.193 where: short stacking energy: -178.169 Base-Backbone interact. energy: 1.082 local terms energy: -205.441092 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -638.627192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.627192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.627192 (E_RNA) where: Base-Base interactions energy: -446.826 where: short stacking energy: -180.656 Base-Backbone interact. energy: -0.667 local terms energy: -191.134634 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -45.003 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: 412 Temperature: 1.150000 Total energy: -577.663512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.663512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663512 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.836 local terms energy: -183.451611 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -44.079 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -420.537097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.537097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.537097 (E_RNA) where: Base-Base interactions energy: -268.202 where: short stacking energy: -131.041 Base-Backbone interact. energy: -0.578 local terms energy: -151.756431 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -229.298375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.298375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.298375 (E_RNA) where: Base-Base interactions energy: -88.541 where: short stacking energy: -75.661 Base-Backbone interact. energy: -2.191 local terms energy: -138.565623 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -27.861 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: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -191.301484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.301484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.301484 (E_RNA) where: Base-Base interactions energy: -71.627 where: short stacking energy: -56.698 Base-Backbone interact. energy: 0.244 local terms energy: -119.918221 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -3.102 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -186.485239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.485239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.485239 (E_RNA) where: Base-Base interactions energy: -90.864 where: short stacking energy: -55.750 Base-Backbone interact. energy: 1.534 local terms energy: -97.154889 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: 5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -701.803539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.803539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.803539 (E_RNA) where: Base-Base interactions energy: -488.064 where: short stacking energy: -202.671 Base-Backbone interact. energy: 0.889 local terms energy: -214.628659 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -56.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -717.038592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.038592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.038592 (E_RNA) where: Base-Base interactions energy: -497.358 where: short stacking energy: -239.285 Base-Backbone interact. energy: -0.338 local terms energy: -219.342851 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -661.063513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.063513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.063513 (E_RNA) where: Base-Base interactions energy: -442.097 where: short stacking energy: -222.463 Base-Backbone interact. energy: -0.387 local terms energy: -218.579266 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -61.894 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: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -651.254981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.254981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.254981 (E_RNA) where: Base-Base interactions energy: -445.434 where: short stacking energy: -195.336 Base-Backbone interact. energy: 0.637 local terms energy: -206.457530 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -50.134 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: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -610.157417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.157417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157417 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.400 local terms energy: -198.840956 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -560.871664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.871664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871664 (E_RNA) where: Base-Base interactions energy: -367.616 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.934 local terms energy: -192.321567 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -417.014978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.014978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.014978 (E_RNA) where: Base-Base interactions energy: -240.527 where: short stacking energy: -117.900 Base-Backbone interact. energy: -0.471 local terms energy: -176.017482 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -229.404993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.404993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.404993 (E_RNA) where: Base-Base interactions energy: -105.823 where: short stacking energy: -63.013 Base-Backbone interact. energy: 0.728 local terms energy: -124.310325 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -191.434587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.434587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.434587 (E_RNA) where: Base-Base interactions energy: -64.849 where: short stacking energy: -63.877 Base-Backbone interact. energy: 0.728 local terms energy: -127.314120 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -3.220 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: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -189.020752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.020752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.020752 (E_RNA) where: Base-Base interactions energy: -75.277 where: short stacking energy: -65.364 Base-Backbone interact. energy: -0.339 local terms energy: -113.405114 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -724.647219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.647219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.647219 (E_RNA) where: Base-Base interactions energy: -494.848 where: short stacking energy: -225.126 Base-Backbone interact. energy: -0.348 local terms energy: -229.451750 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -65.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -675.854179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.854179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.854179 (E_RNA) where: Base-Base interactions energy: -463.291 where: short stacking energy: -191.132 Base-Backbone interact. energy: -0.667 local terms energy: -211.896488 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -674.023362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.023362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.023362 (E_RNA) where: Base-Base interactions energy: -463.269 where: short stacking energy: -209.670 Base-Backbone interact. energy: -0.483 local terms energy: -210.271694 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -654.142173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.142173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.142173 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -206.036 Base-Backbone interact. energy: -0.432 local terms energy: -222.931142 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -610.766332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.766332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.766332 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -195.249 Base-Backbone interact. energy: 0.627 local terms energy: -205.565537 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -592.879545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.879545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879545 (E_RNA) where: Base-Base interactions energy: -398.609 where: short stacking energy: -169.576 Base-Backbone interact. energy: -1.085 local terms energy: -193.185384 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -49.614 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: 414 Temperature: 1.200000 Total energy: -422.872555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.872555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.872555 (E_RNA) where: Base-Base interactions energy: -250.543 where: short stacking energy: -130.229 Base-Backbone interact. energy: -1.115 local terms energy: -171.214159 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -223.942775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.942775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.942775 (E_RNA) where: Base-Base interactions energy: -93.389 where: short stacking energy: -81.565 Base-Backbone interact. energy: -0.633 local terms energy: -129.920870 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -195.493386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.493386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.493386 (E_RNA) where: Base-Base interactions energy: -79.212 where: short stacking energy: -64.208 Base-Backbone interact. energy: -0.273 local terms energy: -116.008413 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -9.792 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: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -262.262235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.262235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.262235 (E_RNA) where: Base-Base interactions energy: -135.401 where: short stacking energy: -80.239 Base-Backbone interact. energy: 1.978 local terms energy: -128.839169 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -722.459409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.459409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.459409 (E_RNA) where: Base-Base interactions energy: -481.393 where: short stacking energy: -230.902 Base-Backbone interact. energy: -1.120 local terms energy: -239.946914 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -69.907 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: 415 Temperature: 0.950000 Total energy: -682.192794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.192794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.192794 (E_RNA) where: Base-Base interactions energy: -464.942 where: short stacking energy: -216.956 Base-Backbone interact. energy: -0.570 local terms energy: -216.680807 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -60.268 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: 415 Temperature: 1.000000 Total energy: -672.515270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.515270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.515270 (E_RNA) where: Base-Base interactions energy: -485.217 where: short stacking energy: -195.389 Base-Backbone interact. energy: -2.828 local terms energy: -184.470091 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -647.352436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.352436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.352436 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -204.339 Base-Backbone interact. energy: -0.074 local terms energy: -212.984534 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -58.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -608.125147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.125147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.125147 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -184.842 Base-Backbone interact. energy: -0.448 local terms energy: -210.858478 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -60.999 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: 415 Temperature: 1.150000 Total energy: -576.261968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.261968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.261968 (E_RNA) where: Base-Base interactions energy: -390.407 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.717 local terms energy: -185.137732 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -43.060 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: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -401.553607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.553607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.553607 (E_RNA) where: Base-Base interactions energy: -252.549 where: short stacking energy: -113.602 Base-Backbone interact. energy: -0.327 local terms energy: -148.677158 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -216.899256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.899256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.899256 (E_RNA) where: Base-Base interactions energy: -75.618 where: short stacking energy: -69.118 Base-Backbone interact. energy: -1.470 local terms energy: -139.811349 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -195.646503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.646503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.646503 (E_RNA) where: Base-Base interactions energy: -69.843 where: short stacking energy: -61.192 Base-Backbone interact. energy: -1.159 local terms energy: -124.645046 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -9.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -190.539749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.539749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.539749 (E_RNA) where: Base-Base interactions energy: -70.337 where: short stacking energy: -51.147 Base-Backbone interact. energy: 2.261 local terms energy: -122.463581 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -19.540 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: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -731.258697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.258697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.258697 (E_RNA) where: Base-Base interactions energy: -503.371 where: short stacking energy: -229.876 Base-Backbone interact. energy: -0.520 local terms energy: -227.367839 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -65.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -681.531910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.531910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.531910 (E_RNA) where: Base-Base interactions energy: -463.942 where: short stacking energy: -214.725 Base-Backbone interact. energy: -1.005 local terms energy: -216.584858 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -59.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -656.148069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.148069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.148069 (E_RNA) where: Base-Base interactions energy: -443.742 where: short stacking energy: -204.138 Base-Backbone interact. energy: -0.165 local terms energy: -212.240607 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -57.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -664.989954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.989954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.989954 (E_RNA) where: Base-Base interactions energy: -467.095 where: short stacking energy: -191.274 Base-Backbone interact. energy: -0.422 local terms energy: -197.472295 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -623.812086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.812086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.812086 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -188.665 Base-Backbone interact. energy: 0.212 local terms energy: -192.867579 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -553.891152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.891152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.891152 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -153.327 Base-Backbone interact. energy: 0.057 local terms energy: -184.765083 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -37.441 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: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -440.686192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.686192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.686192 (E_RNA) where: Base-Base interactions energy: -261.309 where: short stacking energy: -138.458 Base-Backbone interact. energy: -0.272 local terms energy: -179.104422 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -221.216863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.216863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.216863 (E_RNA) where: Base-Base interactions energy: -106.214 where: short stacking energy: -77.196 Base-Backbone interact. energy: -0.068 local terms energy: -114.934833 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: 2.674 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: 416 Temperature: 1.300000 Total energy: -198.446521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.446521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.446521 (E_RNA) where: Base-Base interactions energy: -85.295 where: short stacking energy: -64.982 Base-Backbone interact. energy: 0.388 local terms energy: -113.539888 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -25.730 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: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -182.116381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.116381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.116381 (E_RNA) where: Base-Base interactions energy: -55.287 where: short stacking energy: -47.790 Base-Backbone interact. energy: -0.141 local terms energy: -126.688568 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: 0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -727.489029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.489029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.489029 (E_RNA) where: Base-Base interactions energy: -499.055 where: short stacking energy: -235.928 Base-Backbone interact. energy: 1.847 local terms energy: -230.280846 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -70.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -688.274905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.274905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.274905 (E_RNA) where: Base-Base interactions energy: -472.099 where: short stacking energy: -214.541 Base-Backbone interact. energy: -0.504 local terms energy: -215.671931 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -59.165 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: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -662.470831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.470831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.470831 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -197.227 Base-Backbone interact. energy: -0.715 local terms energy: -215.618327 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -664.399868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.399868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.399868 (E_RNA) where: Base-Base interactions energy: -461.119 where: short stacking energy: -186.094 Base-Backbone interact. energy: -0.697 local terms energy: -202.583699 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -623.782814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.782814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.782814 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -183.741 Base-Backbone interact. energy: -0.138 local terms energy: -214.722374 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -55.403 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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -572.734828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.734828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.734828 (E_RNA) where: Base-Base interactions energy: -397.496 where: short stacking energy: -159.840 Base-Backbone interact. energy: -1.141 local terms energy: -174.097693 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -439.185978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.185978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.185978 (E_RNA) where: Base-Base interactions energy: -260.328 where: short stacking energy: -128.235 Base-Backbone interact. energy: -0.473 local terms energy: -178.384862 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -35.536 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: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -235.128511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.128511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.128511 (E_RNA) where: Base-Base interactions energy: -89.778 where: short stacking energy: -70.334 Base-Backbone interact. energy: -1.380 local terms energy: -143.970423 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -24.889 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: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -199.047709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.047709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.047709 (E_RNA) where: Base-Base interactions energy: -76.425 where: short stacking energy: -71.728 Base-Backbone interact. energy: -0.654 local terms energy: -121.968775 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -2.982 tors. eta vs tors. theta energy: -6.841 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -207.112233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.112233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.112233 (E_RNA) where: Base-Base interactions energy: -92.765 where: short stacking energy: -58.475 Base-Backbone interact. energy: -0.454 local terms energy: -113.893417 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -12.318 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: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -726.146475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.146475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.146475 (E_RNA) where: Base-Base interactions energy: -478.719 where: short stacking energy: -216.692 Base-Backbone interact. energy: -0.509 local terms energy: -246.918358 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -67.944 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: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -667.379350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.379350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.379350 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -196.092 Base-Backbone interact. energy: -0.687 local terms energy: -223.893883 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -665.660883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.660883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.660883 (E_RNA) where: Base-Base interactions energy: -458.436 where: short stacking energy: -196.759 Base-Backbone interact. energy: -2.887 local terms energy: -204.337510 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -50.841 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: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -675.080959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.080959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.080959 (E_RNA) where: Base-Base interactions energy: -467.572 where: short stacking energy: -217.395 Base-Backbone interact. energy: -0.176 local terms energy: -207.333004 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -604.759604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.759604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.759604 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -178.027 Base-Backbone interact. energy: -0.340 local terms energy: -196.460796 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -58.521 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: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -581.794140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794140 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -176.133 Base-Backbone interact. energy: 0.351 local terms energy: -171.596007 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -445.997685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.997685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.997685 (E_RNA) where: Base-Base interactions energy: -291.100 where: short stacking energy: -126.245 Base-Backbone interact. energy: 0.709 local terms energy: -155.606320 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -245.779112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.779112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.779112 (E_RNA) where: Base-Base interactions energy: -128.360 where: short stacking energy: -78.199 Base-Backbone interact. energy: 0.966 local terms energy: -118.384951 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -13.772 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -194.223843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.223843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.223843 (E_RNA) where: Base-Base interactions energy: -66.815 where: short stacking energy: -43.640 Base-Backbone interact. energy: -0.500 local terms energy: -126.908189 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: 7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -185.117146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.117146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.117146 (E_RNA) where: Base-Base interactions energy: -75.410 where: short stacking energy: -57.145 Base-Backbone interact. energy: -0.911 local terms energy: -108.795859 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: 4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -724.241471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.241471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.241471 (E_RNA) where: Base-Base interactions energy: -489.742 where: short stacking energy: -227.492 Base-Backbone interact. energy: -0.197 local terms energy: -234.302752 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -66.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -685.279201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.279201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.279201 (E_RNA) where: Base-Base interactions energy: -483.747 where: short stacking energy: -193.725 Base-Backbone interact. energy: -2.551 local terms energy: -198.981996 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -54.084 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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -647.316472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.316472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.316472 (E_RNA) where: Base-Base interactions energy: -441.862 where: short stacking energy: -194.709 Base-Backbone interact. energy: -0.555 local terms energy: -204.899388 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.387 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: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -683.151308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.151308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.151308 (E_RNA) where: Base-Base interactions energy: -457.856 where: short stacking energy: -220.228 Base-Backbone interact. energy: -0.122 local terms energy: -225.172979 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -60.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -599.197107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.197107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.197107 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -176.386 Base-Backbone interact. energy: -0.634 local terms energy: -185.384625 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -48.448 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: 419 Temperature: 1.150000 Total energy: -573.653298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.653298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.653298 (E_RNA) where: Base-Base interactions energy: -398.690 where: short stacking energy: -159.996 Base-Backbone interact. energy: 0.762 local terms energy: -175.725120 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -39.184 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: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -457.231759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.231759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.231759 (E_RNA) where: Base-Base interactions energy: -285.539 where: short stacking energy: -129.413 Base-Backbone interact. energy: -1.008 local terms energy: -170.684615 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -279.764377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.764377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.764377 (E_RNA) where: Base-Base interactions energy: -150.601 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.887 local terms energy: -128.275630 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -190.951466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.951466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.951466 (E_RNA) where: Base-Base interactions energy: -72.840 where: short stacking energy: -65.224 Base-Backbone interact. energy: -1.768 local terms energy: -116.342819 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -181.860926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.860926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.860926 (E_RNA) where: Base-Base interactions energy: -60.430 where: short stacking energy: -52.732 Base-Backbone interact. energy: 0.844 local terms energy: -122.274616 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: 2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -715.447104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.447104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.447104 (E_RNA) where: Base-Base interactions energy: -486.237 where: short stacking energy: -218.280 Base-Backbone interact. energy: -0.624 local terms energy: -228.585973 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -64.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -684.978017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.978017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.978017 (E_RNA) where: Base-Base interactions energy: -482.595 where: short stacking energy: -210.550 Base-Backbone interact. energy: -0.071 local terms energy: -202.312001 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -52.922 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: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -693.421573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.421573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.421573 (E_RNA) where: Base-Base interactions energy: -473.108 where: short stacking energy: -236.594 Base-Backbone interact. energy: -0.343 local terms energy: -219.970588 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -640.573222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.573222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.573222 (E_RNA) where: Base-Base interactions energy: -455.280 where: short stacking energy: -197.827 Base-Backbone interact. energy: 1.156 local terms energy: -186.449753 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.934 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: 420 Temperature: 1.100000 Total energy: -578.467773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.467773 (E_RNA) where: Base-Base interactions energy: -396.512 where: short stacking energy: -159.337 Base-Backbone interact. energy: 0.104 local terms energy: -182.059846 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -580.937023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.937023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.937023 (E_RNA) where: Base-Base interactions energy: -407.208 where: short stacking energy: -174.287 Base-Backbone interact. energy: -0.668 local terms energy: -173.061346 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -453.657156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.657156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.657156 (E_RNA) where: Base-Base interactions energy: -289.129 where: short stacking energy: -129.402 Base-Backbone interact. energy: -0.211 local terms energy: -164.317405 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -267.417519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.417519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.417519 (E_RNA) where: Base-Base interactions energy: -130.707 where: short stacking energy: -83.130 Base-Backbone interact. energy: 0.042 local terms energy: -136.752546 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -200.486190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.486190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.486190 (E_RNA) where: Base-Base interactions energy: -72.894 where: short stacking energy: -67.563 Base-Backbone interact. energy: -0.200 local terms energy: -127.392860 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -172.611287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.611287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.611287 (E_RNA) where: Base-Base interactions energy: -66.483 where: short stacking energy: -57.046 Base-Backbone interact. energy: 1.300 local terms energy: -107.428270 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: 7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -728.518507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.518507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.518507 (E_RNA) where: Base-Base interactions energy: -504.720 where: short stacking energy: -237.119 Base-Backbone interact. energy: -1.309 local terms energy: -222.490452 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -67.047 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -706.110735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.110735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.110735 (E_RNA) where: Base-Base interactions energy: -496.920 where: short stacking energy: -206.596 Base-Backbone interact. energy: -0.647 local terms energy: -208.543861 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -701.568704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.568704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.568704 (E_RNA) where: Base-Base interactions energy: -466.968 where: short stacking energy: -215.029 Base-Backbone interact. energy: -1.084 local terms energy: -233.517203 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -65.818 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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -660.426829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.426829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.426829 (E_RNA) where: Base-Base interactions energy: -456.826 where: short stacking energy: -204.434 Base-Backbone interact. energy: -0.735 local terms energy: -202.865429 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -52.401 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: 421 Temperature: 1.100000 Total energy: -593.615151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.615151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.615151 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -181.650 Base-Backbone interact. energy: -0.042 local terms energy: -188.219946 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -46.465 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: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -556.889372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.889372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.889372 (E_RNA) where: Base-Base interactions energy: -363.846 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.219 local terms energy: -192.824467 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -56.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -458.621115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.621115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.621115 (E_RNA) where: Base-Base interactions energy: -297.483 where: short stacking energy: -137.192 Base-Backbone interact. energy: -1.304 local terms energy: -159.834067 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -35.028 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -197.100315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.100315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.100315 (E_RNA) where: Base-Base interactions energy: -85.865 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.959 local terms energy: -110.275582 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: 5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -278.270575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.270575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.270575 (E_RNA) where: Base-Base interactions energy: -146.341 where: short stacking energy: -90.488 Base-Backbone interact. energy: 2.854 local terms energy: -134.784366 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -211.745752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.745752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.745752 (E_RNA) where: Base-Base interactions energy: -80.644 where: short stacking energy: -72.907 Base-Backbone interact. energy: -0.545 local terms energy: -130.557338 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -19.569 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -734.600833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.600833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.600833 (E_RNA) where: Base-Base interactions energy: -501.348 where: short stacking energy: -225.014 Base-Backbone interact. energy: -0.149 local terms energy: -233.103956 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -64.404 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: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -698.312910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.312910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.312910 (E_RNA) where: Base-Base interactions energy: -493.848 where: short stacking energy: -201.398 Base-Backbone interact. energy: -0.600 local terms energy: -203.864366 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -57.201 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: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -634.010010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.010010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.010010 (E_RNA) where: Base-Base interactions energy: -441.150 where: short stacking energy: -191.662 Base-Backbone interact. energy: -0.222 local terms energy: -192.637800 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -49.063 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: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -670.875046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.875046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.875046 (E_RNA) where: Base-Base interactions energy: -459.744 where: short stacking energy: -204.565 Base-Backbone interact. energy: -0.654 local terms energy: -210.476698 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -57.226 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: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -602.172488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.172488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.172488 (E_RNA) where: Base-Base interactions energy: -390.899 where: short stacking energy: -193.803 Base-Backbone interact. energy: -0.245 local terms energy: -211.029108 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -58.973 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: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -597.639318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.639318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639318 (E_RNA) where: Base-Base interactions energy: -422.278 where: short stacking energy: -183.380 Base-Backbone interact. energy: -0.669 local terms energy: -174.691818 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -479.507555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.507555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.507555 (E_RNA) where: Base-Base interactions energy: -315.662 where: short stacking energy: -125.129 Base-Backbone interact. energy: -0.161 local terms energy: -163.684654 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -275.787717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.787717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.787717 (E_RNA) where: Base-Base interactions energy: -129.532 where: short stacking energy: -83.814 Base-Backbone interact. energy: 0.089 local terms energy: -146.344586 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -273.192908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.192908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.192908 (E_RNA) where: Base-Base interactions energy: -138.905 where: short stacking energy: -77.629 Base-Backbone interact. energy: -0.441 local terms energy: -133.846477 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -189.302936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.302936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.302936 (E_RNA) where: Base-Base interactions energy: -61.170 where: short stacking energy: -43.655 Base-Backbone interact. energy: -0.165 local terms energy: -127.968546 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -720.884355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.884355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.884355 (E_RNA) where: Base-Base interactions energy: -494.433 where: short stacking energy: -235.712 Base-Backbone interact. energy: -1.151 local terms energy: -225.300246 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -69.051 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: 423 Temperature: 0.950000 Total energy: -688.892169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.892169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.892169 (E_RNA) where: Base-Base interactions energy: -482.143 where: short stacking energy: -193.318 Base-Backbone interact. energy: -0.600 local terms energy: -206.149027 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -652.002588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.002588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.002588 (E_RNA) where: Base-Base interactions energy: -446.536 where: short stacking energy: -201.785 Base-Backbone interact. energy: -0.548 local terms energy: -204.918591 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -674.716883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.716883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.716883 (E_RNA) where: Base-Base interactions energy: -459.249 where: short stacking energy: -209.223 Base-Backbone interact. energy: -1.030 local terms energy: -214.437388 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -60.729 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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -607.488756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.488756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.488756 (E_RNA) where: Base-Base interactions energy: -398.230 where: short stacking energy: -195.551 Base-Backbone interact. energy: -0.182 local terms energy: -209.077108 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -578.916619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.916619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.916619 (E_RNA) where: Base-Base interactions energy: -398.926 where: short stacking energy: -170.917 Base-Backbone interact. energy: 0.237 local terms energy: -180.227628 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -42.729 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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -456.352559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.352559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.352559 (E_RNA) where: Base-Base interactions energy: -287.128 where: short stacking energy: -129.263 Base-Backbone interact. energy: -0.691 local terms energy: -168.533495 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -282.414593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.414593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.414593 (E_RNA) where: Base-Base interactions energy: -151.322 where: short stacking energy: -81.025 Base-Backbone interact. energy: -1.725 local terms energy: -129.367455 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -226.824704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.824704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.824704 (E_RNA) where: Base-Base interactions energy: -107.259 where: short stacking energy: -58.623 Base-Backbone interact. energy: -0.811 local terms energy: -118.754390 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: 2.415 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -181.602310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.602310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.602310 (E_RNA) where: Base-Base interactions energy: -57.496 where: short stacking energy: -49.261 Base-Backbone interact. energy: 0.912 local terms energy: -125.018457 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: 2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -706.622065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.622065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.622065 (E_RNA) where: Base-Base interactions energy: -503.601 where: short stacking energy: -197.843 Base-Backbone interact. energy: -1.560 local terms energy: -201.461542 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -54.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -714.675941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.675941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.675941 (E_RNA) where: Base-Base interactions energy: -485.930 where: short stacking energy: -225.100 Base-Backbone interact. energy: -0.327 local terms energy: -228.418839 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -65.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -677.736287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.736287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.736287 (E_RNA) where: Base-Base interactions energy: -460.774 where: short stacking energy: -208.481 Base-Backbone interact. energy: -1.602 local terms energy: -215.360553 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -57.049 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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -662.535215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.535215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.535215 (E_RNA) where: Base-Base interactions energy: -455.320 where: short stacking energy: -218.314 Base-Backbone interact. energy: -0.822 local terms energy: -206.393569 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -63.134 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -611.795418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.795418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.795418 (E_RNA) where: Base-Base interactions energy: -408.943 where: short stacking energy: -189.998 Base-Backbone interact. energy: -0.121 local terms energy: -202.731424 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -54.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -540.825861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.825861 (E_RNA) where: Base-Base interactions energy: -373.806 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.399 local terms energy: -166.621165 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -453.397260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.397260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.397260 (E_RNA) where: Base-Base interactions energy: -284.553 where: short stacking energy: -129.064 Base-Backbone interact. energy: 0.288 local terms energy: -169.132744 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -288.587863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.587863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.587863 (E_RNA) where: Base-Base interactions energy: -155.855 where: short stacking energy: -88.488 Base-Backbone interact. energy: -0.352 local terms energy: -132.380849 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -219.974223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.974223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.974223 (E_RNA) where: Base-Base interactions energy: -91.944 where: short stacking energy: -77.886 Base-Backbone interact. energy: -0.754 local terms energy: -127.275542 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -244.131157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.131157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.131157 (E_RNA) where: Base-Base interactions energy: -133.375 where: short stacking energy: -63.976 Base-Backbone interact. energy: -0.311 local terms energy: -110.445349 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.129 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: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -703.124558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.124558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.124558 (E_RNA) where: Base-Base interactions energy: -504.224 where: short stacking energy: -186.711 Base-Backbone interact. energy: -2.154 local terms energy: -196.746653 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -56.991 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -694.613828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.613828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.613828 (E_RNA) where: Base-Base interactions energy: -477.492 where: short stacking energy: -212.439 Base-Backbone interact. energy: -0.200 local terms energy: -216.922421 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -58.670 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: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -683.768580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.768580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.768580 (E_RNA) where: Base-Base interactions energy: -471.820 where: short stacking energy: -214.027 Base-Backbone interact. energy: -0.150 local terms energy: -211.798238 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -657.614066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.614066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.614066 (E_RNA) where: Base-Base interactions energy: -449.527 where: short stacking energy: -200.499 Base-Backbone interact. energy: -0.307 local terms energy: -207.780629 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -56.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -595.033720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.033720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.033720 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.472 local terms energy: -203.417408 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -574.322624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.322624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.322624 (E_RNA) where: Base-Base interactions energy: -395.914 where: short stacking energy: -156.894 Base-Backbone interact. energy: 1.007 local terms energy: -179.415016 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -40.034 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: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -445.485045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.485045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.485045 (E_RNA) where: Base-Base interactions energy: -267.734 where: short stacking energy: -141.698 Base-Backbone interact. energy: 0.425 local terms energy: -178.176199 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -271.313968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.313968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.313968 (E_RNA) where: Base-Base interactions energy: -143.135 where: short stacking energy: -87.561 Base-Backbone interact. energy: 0.735 local terms energy: -128.913639 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -181.404032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.404032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.404032 (E_RNA) where: Base-Base interactions energy: -60.012 where: short stacking energy: -47.233 Base-Backbone interact. energy: -0.380 local terms energy: -121.012542 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -21.459 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: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -256.111234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.111234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.111234 (E_RNA) where: Base-Base interactions energy: -140.526 where: short stacking energy: -86.446 Base-Backbone interact. energy: -1.770 local terms energy: -113.814373 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -11.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -684.534661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.534661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.534661 (E_RNA) where: Base-Base interactions energy: -481.003 where: short stacking energy: -189.232 Base-Backbone interact. energy: -0.668 local terms energy: -202.863669 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -53.641 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -705.584817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.584817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.584817 (E_RNA) where: Base-Base interactions energy: -474.580 where: short stacking energy: -225.487 Base-Backbone interact. energy: -0.512 local terms energy: -230.492057 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -63.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -704.460047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.460047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.460047 (E_RNA) where: Base-Base interactions energy: -481.311 where: short stacking energy: -217.206 Base-Backbone interact. energy: -0.522 local terms energy: -222.626714 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -66.122 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -639.158190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.158190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.158190 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -193.877 Base-Backbone interact. energy: -1.138 local terms energy: -201.736673 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -601.946717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.946717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.946717 (E_RNA) where: Base-Base interactions energy: -414.141 where: short stacking energy: -186.896 Base-Backbone interact. energy: 1.343 local terms energy: -189.148673 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -49.784 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: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -579.501402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.501402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.501402 (E_RNA) where: Base-Base interactions energy: -411.747 where: short stacking energy: -168.490 Base-Backbone interact. energy: -2.527 local terms energy: -165.226663 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -449.029204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.029204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.029204 (E_RNA) where: Base-Base interactions energy: -270.670 where: short stacking energy: -128.241 Base-Backbone interact. energy: -0.475 local terms energy: -177.883980 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -271.534644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.534644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.534644 (E_RNA) where: Base-Base interactions energy: -145.078 where: short stacking energy: -74.498 Base-Backbone interact. energy: -1.713 local terms energy: -124.744422 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -0.797 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -248.382174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.382174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.382174 (E_RNA) where: Base-Base interactions energy: -127.769 where: short stacking energy: -82.097 Base-Backbone interact. energy: 2.421 local terms energy: -123.034632 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -18.909 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -172.709320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.709320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.709320 (E_RNA) where: Base-Base interactions energy: -51.980 where: short stacking energy: -44.410 Base-Backbone interact. energy: 0.775 local terms energy: -121.504336 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -695.397589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.397589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.397589 (E_RNA) where: Base-Base interactions energy: -486.722 where: short stacking energy: -205.099 Base-Backbone interact. energy: 2.486 local terms energy: -211.162195 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -56.064 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -715.327881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.327881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.327881 (E_RNA) where: Base-Base interactions energy: -486.421 where: short stacking energy: -229.997 Base-Backbone interact. energy: -0.232 local terms energy: -228.674530 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -66.356 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: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -697.072919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.072919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.072919 (E_RNA) where: Base-Base interactions energy: -483.644 where: short stacking energy: -213.327 Base-Backbone interact. energy: -0.102 local terms energy: -213.327289 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -595.845643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.845643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845643 (E_RNA) where: Base-Base interactions energy: -400.958 where: short stacking energy: -194.989 Base-Backbone interact. energy: 0.161 local terms energy: -195.048964 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -55.086 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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -633.193697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.193697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.193697 (E_RNA) where: Base-Base interactions energy: -440.791 where: short stacking energy: -191.580 Base-Backbone interact. energy: 0.867 local terms energy: -193.270634 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -54.335 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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -576.246084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.246084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.246084 (E_RNA) where: Base-Base interactions energy: -399.263 where: short stacking energy: -174.642 Base-Backbone interact. energy: 2.523 local terms energy: -179.506911 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -468.030792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.030792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.030792 (E_RNA) where: Base-Base interactions energy: -316.262 where: short stacking energy: -131.628 Base-Backbone interact. energy: -0.727 local terms energy: -151.041475 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -240.235027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.235027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.235027 (E_RNA) where: Base-Base interactions energy: -102.895 where: short stacking energy: -64.742 Base-Backbone interact. energy: -0.693 local terms energy: -136.646670 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: 7.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -270.516305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.516305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.516305 (E_RNA) where: Base-Base interactions energy: -133.506 where: short stacking energy: -84.124 Base-Backbone interact. energy: -1.260 local terms energy: -135.750458 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -9.733 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: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -178.306448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.306448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.306448 (E_RNA) where: Base-Base interactions energy: -58.568 where: short stacking energy: -54.294 Base-Backbone interact. energy: 1.708 local terms energy: -121.446912 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: 5.190 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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -707.927976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.927976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.927976 (E_RNA) where: Base-Base interactions energy: -482.966 where: short stacking energy: -224.640 Base-Backbone interact. energy: -1.343 local terms energy: -223.619102 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -61.996 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: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -690.698636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.698636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.698636 (E_RNA) where: Base-Base interactions energy: -486.957 where: short stacking energy: -181.654 Base-Backbone interact. energy: -0.865 local terms energy: -202.877390 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -53.057 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: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -679.721891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.721891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.721891 (E_RNA) where: Base-Base interactions energy: -470.233 where: short stacking energy: -215.094 Base-Backbone interact. energy: -0.622 local terms energy: -208.866797 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -61.413 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: 428 Temperature: 1.050000 Total energy: -603.606399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.606399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.606399 (E_RNA) where: Base-Base interactions energy: -409.566 where: short stacking energy: -176.235 Base-Backbone interact. energy: -0.750 local terms energy: -193.290489 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -634.375448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.375448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.375448 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -183.699 Base-Backbone interact. energy: -1.700 local terms energy: -206.581153 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -562.635040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.635040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.635040 (E_RNA) where: Base-Base interactions energy: -374.544 where: short stacking energy: -157.325 Base-Backbone interact. energy: 3.462 local terms energy: -191.553594 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -468.251473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.251473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.251473 (E_RNA) where: Base-Base interactions energy: -307.397 where: short stacking energy: -135.004 Base-Backbone interact. energy: -1.640 local terms energy: -159.213939 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -39.941 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: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -206.561646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.561646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.561646 (E_RNA) where: Base-Base interactions energy: -72.895 where: short stacking energy: -69.799 Base-Backbone interact. energy: 0.393 local terms energy: -134.060397 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -283.286652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.286652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.286652 (E_RNA) where: Base-Base interactions energy: -158.450 where: short stacking energy: -75.164 Base-Backbone interact. energy: -1.079 local terms energy: -123.758244 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -191.961217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.961217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.961217 (E_RNA) where: Base-Base interactions energy: -65.021 where: short stacking energy: -61.126 Base-Backbone interact. energy: 1.036 local terms energy: -127.976072 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -728.821980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.821980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.821980 (E_RNA) where: Base-Base interactions energy: -498.550 where: short stacking energy: -229.894 Base-Backbone interact. energy: -0.096 local terms energy: -230.176246 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -64.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -684.142865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.142865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.142865 (E_RNA) where: Base-Base interactions energy: -483.406 where: short stacking energy: -179.448 Base-Backbone interact. energy: -1.360 local terms energy: -199.376999 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -687.857740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.857740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.857740 (E_RNA) where: Base-Base interactions energy: -462.456 where: short stacking energy: -215.254 Base-Backbone interact. energy: -0.678 local terms energy: -224.723644 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -65.269 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: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -660.074502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.074502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.074502 (E_RNA) where: Base-Base interactions energy: -439.974 where: short stacking energy: -203.296 Base-Backbone interact. energy: -0.620 local terms energy: -219.480626 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -604.333663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.333663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.333663 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -182.994 Base-Backbone interact. energy: -0.638 local terms energy: -196.098936 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -562.718013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.718013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.718013 (E_RNA) where: Base-Base interactions energy: -365.202 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.973 local terms energy: -196.543504 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -42.464 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: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -513.299338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.299338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.299338 (E_RNA) where: Base-Base interactions energy: -335.735 where: short stacking energy: -150.940 Base-Backbone interact. energy: -2.103 local terms energy: -175.461671 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -330.052476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.052476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.052476 (E_RNA) where: Base-Base interactions energy: -189.930 where: short stacking energy: -107.834 Base-Backbone interact. energy: 0.047 local terms energy: -140.169704 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -19.896 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: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -203.865850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.865850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.865850 (E_RNA) where: Base-Base interactions energy: -80.556 where: short stacking energy: -84.441 Base-Backbone interact. energy: 0.546 local terms energy: -123.856272 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -201.261805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.261805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.261805 (E_RNA) where: Base-Base interactions energy: -72.458 where: short stacking energy: -65.552 Base-Backbone interact. energy: -0.781 local terms energy: -128.023513 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -23.035 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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -724.472123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.472123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.472123 (E_RNA) where: Base-Base interactions energy: -494.397 where: short stacking energy: -233.470 Base-Backbone interact. energy: -0.168 local terms energy: -229.907430 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -70.265 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: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -683.667969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.667969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.667969 (E_RNA) where: Base-Base interactions energy: -477.465 where: short stacking energy: -199.562 Base-Backbone interact. energy: -1.502 local terms energy: -204.700826 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -690.525207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.525207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.525207 (E_RNA) where: Base-Base interactions energy: -465.690 where: short stacking energy: -214.627 Base-Backbone interact. energy: -0.751 local terms energy: -224.084008 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -659.173612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.173612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.173612 (E_RNA) where: Base-Base interactions energy: -448.672 where: short stacking energy: -200.641 Base-Backbone interact. energy: -0.352 local terms energy: -210.149428 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -59.871 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: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -554.328260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.328260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.328260 (E_RNA) where: Base-Base interactions energy: -388.078 where: short stacking energy: -143.933 Base-Backbone interact. energy: 0.245 local terms energy: -166.495201 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -30.717 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: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -583.548867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548867 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -182.641 Base-Backbone interact. energy: -0.489 local terms energy: -185.200716 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -55.518 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: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -512.712785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.712785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.712785 (E_RNA) where: Base-Base interactions energy: -338.495 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.291 local terms energy: -173.927382 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -314.230934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.230934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.230934 (E_RNA) where: Base-Base interactions energy: -172.214 where: short stacking energy: -80.805 Base-Backbone interact. energy: 0.313 local terms energy: -142.330132 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -194.689432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.689432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.689432 (E_RNA) where: Base-Base interactions energy: -68.794 where: short stacking energy: -62.796 Base-Backbone interact. energy: 1.693 local terms energy: -127.587767 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -187.416240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.416240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.416240 (E_RNA) where: Base-Base interactions energy: -51.667 where: short stacking energy: -49.989 Base-Backbone interact. energy: -0.148 local terms energy: -135.601023 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -22.215 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -724.291877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.291877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.291877 (E_RNA) where: Base-Base interactions energy: -493.823 where: short stacking energy: -218.917 Base-Backbone interact. energy: -0.353 local terms energy: -230.116138 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -64.956 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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -711.263433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.263433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.263433 (E_RNA) where: Base-Base interactions energy: -489.890 where: short stacking energy: -221.490 Base-Backbone interact. energy: -0.836 local terms energy: -220.537704 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -687.071995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.071995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.071995 (E_RNA) where: Base-Base interactions energy: -478.658 where: short stacking energy: -199.725 Base-Backbone interact. energy: -2.274 local terms energy: -206.140442 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -669.811240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.811240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.811240 (E_RNA) where: Base-Base interactions energy: -455.266 where: short stacking energy: -211.855 Base-Backbone interact. energy: 0.783 local terms energy: -215.329041 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -61.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -551.080629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.080629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.080629 (E_RNA) where: Base-Base interactions energy: -376.213 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.834 local terms energy: -174.033985 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -603.514146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.514146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.514146 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -180.977 Base-Backbone interact. energy: -2.451 local terms energy: -195.727483 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -516.559130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.559130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.559130 (E_RNA) where: Base-Base interactions energy: -326.225 where: short stacking energy: -144.013 Base-Backbone interact. energy: 1.205 local terms energy: -191.539077 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -44.366 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: 431 Temperature: 1.250000 Total energy: -285.151087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.151087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.151087 (E_RNA) where: Base-Base interactions energy: -158.290 where: short stacking energy: -81.449 Base-Backbone interact. energy: -2.008 local terms energy: -124.853731 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -10.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -192.821784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.821784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.821784 (E_RNA) where: Base-Base interactions energy: -61.062 where: short stacking energy: -57.133 Base-Backbone interact. energy: 2.287 local terms energy: -134.047228 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -3.270 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: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -194.434393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.434393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.434393 (E_RNA) where: Base-Base interactions energy: -75.068 where: short stacking energy: -61.367 Base-Backbone interact. energy: -0.308 local terms energy: -119.058206 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: 2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -727.716050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.716050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.716050 (E_RNA) where: Base-Base interactions energy: -510.121 where: short stacking energy: -244.794 Base-Backbone interact. energy: -0.972 local terms energy: -216.622155 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -67.703 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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -719.031440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.031440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.031440 (E_RNA) where: Base-Base interactions energy: -493.623 where: short stacking energy: -218.898 Base-Backbone interact. energy: -0.267 local terms energy: -225.141666 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -688.154398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.154398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.154398 (E_RNA) where: Base-Base interactions energy: -477.012 where: short stacking energy: -185.656 Base-Backbone interact. energy: -1.457 local terms energy: -209.684891 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -674.728046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.728046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.728046 (E_RNA) where: Base-Base interactions energy: -457.620 where: short stacking energy: -212.554 Base-Backbone interact. energy: -0.123 local terms energy: -216.985126 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -66.469 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -619.446513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.446513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.446513 (E_RNA) where: Base-Base interactions energy: -427.126 where: short stacking energy: -194.005 Base-Backbone interact. energy: -0.336 local terms energy: -191.984249 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -56.615 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: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -571.300151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.300151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.300151 (E_RNA) where: Base-Base interactions energy: -383.595 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.705 local terms energy: -187.000255 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -37.034 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: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -519.790228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.790228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.790228 (E_RNA) where: Base-Base interactions energy: -331.014 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.182 local terms energy: -188.594161 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -284.732927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.732927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.732927 (E_RNA) where: Base-Base interactions energy: -140.719 where: short stacking energy: -88.413 Base-Backbone interact. energy: -0.484 local terms energy: -143.529322 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -10.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -198.226014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.226014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.226014 (E_RNA) where: Base-Base interactions energy: -68.773 where: short stacking energy: -48.743 Base-Backbone interact. energy: -0.488 local terms energy: -128.965064 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -192.539274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.539274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.539274 (E_RNA) where: Base-Base interactions energy: -87.862 where: short stacking energy: -63.945 Base-Backbone interact. energy: -2.256 local terms energy: -102.421597 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -725.527431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.527431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.527431 (E_RNA) where: Base-Base interactions energy: -494.091 where: short stacking energy: -230.862 Base-Backbone interact. energy: -0.014 local terms energy: -231.422223 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -66.520 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -714.528491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.528491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.528491 (E_RNA) where: Base-Base interactions energy: -504.196 where: short stacking energy: -228.402 Base-Backbone interact. energy: -0.892 local terms energy: -209.441304 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -65.788 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: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -656.862018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.862018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.862018 (E_RNA) where: Base-Base interactions energy: -467.294 where: short stacking energy: -178.003 Base-Backbone interact. energy: -0.659 local terms energy: -188.909034 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -700.827389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.827389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.827389 (E_RNA) where: Base-Base interactions energy: -477.643 where: short stacking energy: -224.887 Base-Backbone interact. energy: -0.849 local terms energy: -222.335651 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -68.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -624.709045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.709045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.709045 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -195.076 Base-Backbone interact. energy: 0.401 local terms energy: -195.582178 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -57.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -510.950935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.950935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.950935 (E_RNA) where: Base-Base interactions energy: -346.550 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.461 local terms energy: -163.940026 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -26.676 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -499.034208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.034208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.034208 (E_RNA) where: Base-Base interactions energy: -329.738 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.012 local terms energy: -169.284090 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -229.596290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.596290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.596290 (E_RNA) where: Base-Base interactions energy: -114.044 where: short stacking energy: -64.461 Base-Backbone interact. energy: -0.372 local terms energy: -115.180613 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -253.830723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.830723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.830723 (E_RNA) where: Base-Base interactions energy: -134.152 where: short stacking energy: -62.263 Base-Backbone interact. energy: 0.344 local terms energy: -120.022316 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -180.299186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.299186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.299186 (E_RNA) where: Base-Base interactions energy: -70.148 where: short stacking energy: -42.616 Base-Backbone interact. energy: 1.501 local terms energy: -111.652355 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -14.140 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -725.779886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.779886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.779886 (E_RNA) where: Base-Base interactions energy: -495.389 where: short stacking energy: -232.439 Base-Backbone interact. energy: -0.738 local terms energy: -229.652843 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -65.323 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: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -702.826460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.826460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.826460 (E_RNA) where: Base-Base interactions energy: -492.823 where: short stacking energy: -231.620 Base-Backbone interact. energy: 1.112 local terms energy: -211.115604 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -60.658 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: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -699.290922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.290922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.290922 (E_RNA) where: Base-Base interactions energy: -489.113 where: short stacking energy: -226.270 Base-Backbone interact. energy: -1.225 local terms energy: -208.952954 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -67.428 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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -650.770394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.770394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.770394 (E_RNA) where: Base-Base interactions energy: -463.057 where: short stacking energy: -188.030 Base-Backbone interact. energy: -0.561 local terms energy: -187.151952 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -590.898731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.898731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898731 (E_RNA) where: Base-Base interactions energy: -407.402 where: short stacking energy: -179.843 Base-Backbone interact. energy: -1.052 local terms energy: -182.444637 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -543.332530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.332530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.332530 (E_RNA) where: Base-Base interactions energy: -356.752 where: short stacking energy: -160.580 Base-Backbone interact. energy: -1.015 local terms energy: -185.565904 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -41.367 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -498.637330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.637330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.637330 (E_RNA) where: Base-Base interactions energy: -324.264 where: short stacking energy: -145.436 Base-Backbone interact. energy: 0.151 local terms energy: -174.524912 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -212.583906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.583906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.583906 (E_RNA) where: Base-Base interactions energy: -81.997 where: short stacking energy: -76.891 Base-Backbone interact. energy: -1.000 local terms energy: -129.587718 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -177.955780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.955780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.955780 (E_RNA) where: Base-Base interactions energy: -64.050 where: short stacking energy: -55.375 Base-Backbone interact. energy: -0.622 local terms energy: -113.284510 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: 9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -179.993947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.993947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.993947 (E_RNA) where: Base-Base interactions energy: -76.170 where: short stacking energy: -54.591 Base-Backbone interact. energy: -0.046 local terms energy: -103.778331 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -15.715 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -729.091322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.091322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.091322 (E_RNA) where: Base-Base interactions energy: -484.212 where: short stacking energy: -228.693 Base-Backbone interact. energy: -0.765 local terms energy: -244.113727 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -71.418 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: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -712.431108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.431108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.431108 (E_RNA) where: Base-Base interactions energy: -480.324 where: short stacking energy: -222.741 Base-Backbone interact. energy: -1.334 local terms energy: -230.772912 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -65.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -703.135929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.135929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.135929 (E_RNA) where: Base-Base interactions energy: -471.274 where: short stacking energy: -225.722 Base-Backbone interact. energy: -1.539 local terms energy: -230.323267 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -66.903 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: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -635.260893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.260893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.260893 (E_RNA) where: Base-Base interactions energy: -449.551 where: short stacking energy: -177.983 Base-Backbone interact. energy: 3.811 local terms energy: -189.520832 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -600.091194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.091194 (E_RNA) where: Base-Base interactions energy: -400.412 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.986 local terms energy: -198.692829 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -501.066292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.066292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.066292 (E_RNA) where: Base-Base interactions energy: -327.418 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.493 local terms energy: -173.155028 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -558.273170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.273170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.273170 (E_RNA) where: Base-Base interactions energy: -393.536 where: short stacking energy: -155.471 Base-Backbone interact. energy: 0.573 local terms energy: -165.310576 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -49.603 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: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -218.126725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.126725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.126725 (E_RNA) where: Base-Base interactions energy: -77.118 where: short stacking energy: -68.471 Base-Backbone interact. energy: 2.542 local terms energy: -143.551131 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -185.209113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.209113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.209113 (E_RNA) where: Base-Base interactions energy: -68.206 where: short stacking energy: -61.060 Base-Backbone interact. energy: -0.321 local terms energy: -116.682222 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -0.781 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: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -193.560410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.560410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.560410 (E_RNA) where: Base-Base interactions energy: -56.445 where: short stacking energy: -53.042 Base-Backbone interact. energy: 0.610 local terms energy: -137.725233 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -726.527065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.527065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.527065 (E_RNA) where: Base-Base interactions energy: -501.582 where: short stacking energy: -236.488 Base-Backbone interact. energy: -0.761 local terms energy: -224.184649 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -68.221 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: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -714.859690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.859690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.859690 (E_RNA) where: Base-Base interactions energy: -478.160 where: short stacking energy: -217.040 Base-Backbone interact. energy: -0.362 local terms energy: -236.338039 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -65.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -694.843642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.843642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.843642 (E_RNA) where: Base-Base interactions energy: -477.406 where: short stacking energy: -218.173 Base-Backbone interact. energy: -0.075 local terms energy: -217.363237 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -647.475065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.475065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.475065 (E_RNA) where: Base-Base interactions energy: -455.631 where: short stacking energy: -176.881 Base-Backbone interact. energy: -0.346 local terms energy: -191.498065 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -595.093088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.093088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.093088 (E_RNA) where: Base-Base interactions energy: -388.974 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.259 local terms energy: -205.859125 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -539.185132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.185132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.185132 (E_RNA) where: Base-Base interactions energy: -357.530 where: short stacking energy: -171.623 Base-Backbone interact. energy: 1.969 local terms energy: -183.623404 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -53.090 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: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -564.383226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.383226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.383226 (E_RNA) where: Base-Base interactions energy: -394.826 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.595 local terms energy: -168.961920 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -39.992 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: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -229.983093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.983093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.983093 (E_RNA) where: Base-Base interactions energy: -107.121 where: short stacking energy: -82.171 Base-Backbone interact. energy: -0.973 local terms energy: -121.889026 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -10.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -197.822454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.822454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.822454 (E_RNA) where: Base-Base interactions energy: -80.876 where: short stacking energy: -46.744 Base-Backbone interact. energy: 0.438 local terms energy: -117.384709 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: 3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -188.129653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.129653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.129653 (E_RNA) where: Base-Base interactions energy: -58.316 where: short stacking energy: -55.348 Base-Backbone interact. energy: 0.014 local terms energy: -129.827483 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -20.789 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: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -736.150555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.150555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.150555 (E_RNA) where: Base-Base interactions energy: -502.520 where: short stacking energy: -229.474 Base-Backbone interact. energy: 0.966 local terms energy: -234.596445 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -66.946 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: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -712.561710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.561710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.561710 (E_RNA) where: Base-Base interactions energy: -479.288 where: short stacking energy: -220.607 Base-Backbone interact. energy: -0.056 local terms energy: -233.217907 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -64.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -704.620075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.620075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.620075 (E_RNA) where: Base-Base interactions energy: -477.843 where: short stacking energy: -221.141 Base-Backbone interact. energy: -0.303 local terms energy: -226.473932 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -65.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -651.706560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.706560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.706560 (E_RNA) where: Base-Base interactions energy: -453.307 where: short stacking energy: -184.653 Base-Backbone interact. energy: -0.969 local terms energy: -197.431067 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -622.504479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.504479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.504479 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.083 local terms energy: -198.379352 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -585.657920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.657920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.657920 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.354 local terms energy: -188.309693 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -521.643707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.643707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.643707 (E_RNA) where: Base-Base interactions energy: -338.033 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.562 local terms energy: -183.048437 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -50.493 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: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -228.611245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.611245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.611245 (E_RNA) where: Base-Base interactions energy: -103.624 where: short stacking energy: -79.691 Base-Backbone interact. energy: -0.374 local terms energy: -124.613610 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -211.745317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.745317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.745317 (E_RNA) where: Base-Base interactions energy: -78.159 where: short stacking energy: -61.098 Base-Backbone interact. energy: 4.235 local terms energy: -137.821525 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -180.159931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.159931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.159931 (E_RNA) where: Base-Base interactions energy: -47.503 where: short stacking energy: -47.998 Base-Backbone interact. energy: -0.157 local terms energy: -132.500001 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -719.654417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.654417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.654417 (E_RNA) where: Base-Base interactions energy: -476.782 where: short stacking energy: -219.193 Base-Backbone interact. energy: -0.817 local terms energy: -242.055385 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -68.920 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: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -704.548445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.548445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.548445 (E_RNA) where: Base-Base interactions energy: -473.609 where: short stacking energy: -218.431 Base-Backbone interact. energy: -1.262 local terms energy: -229.677542 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -703.656261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.656261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.656261 (E_RNA) where: Base-Base interactions energy: -481.962 where: short stacking energy: -211.741 Base-Backbone interact. energy: -1.251 local terms energy: -220.443182 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -62.770 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: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -658.019477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.019477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.019477 (E_RNA) where: Base-Base interactions energy: -463.761 where: short stacking energy: -182.325 Base-Backbone interact. energy: -0.342 local terms energy: -193.917172 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -49.404 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: 438 Temperature: 1.100000 Total energy: -639.350083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.350083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.350083 (E_RNA) where: Base-Base interactions energy: -441.568 where: short stacking energy: -191.938 Base-Backbone interact. energy: -0.623 local terms energy: -197.158618 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -58.258 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: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -572.202367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.202367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.202367 (E_RNA) where: Base-Base interactions energy: -376.096 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.029 local terms energy: -196.077602 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -506.223117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.223117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.223117 (E_RNA) where: Base-Base interactions energy: -337.458 where: short stacking energy: -160.512 Base-Backbone interact. energy: -1.979 local terms energy: -166.785587 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -220.063604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.063604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.063604 (E_RNA) where: Base-Base interactions energy: -89.596 where: short stacking energy: -69.001 Base-Backbone interact. energy: -1.115 local terms energy: -129.352076 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: 3.139 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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -192.740877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.740877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.740877 (E_RNA) where: Base-Base interactions energy: -77.305 where: short stacking energy: -62.062 Base-Backbone interact. energy: -0.667 local terms energy: -114.768728 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -12.222 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: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -197.279371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.279371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.279371 (E_RNA) where: Base-Base interactions energy: -80.353 where: short stacking energy: -56.297 Base-Backbone interact. energy: -1.155 local terms energy: -115.771490 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.969 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: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -716.880390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.880390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.880390 (E_RNA) where: Base-Base interactions energy: -485.006 where: short stacking energy: -228.906 Base-Backbone interact. energy: -0.528 local terms energy: -231.345846 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -67.001 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -714.734365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.734365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.734365 (E_RNA) where: Base-Base interactions energy: -481.114 where: short stacking energy: -234.478 Base-Backbone interact. energy: -0.160 local terms energy: -233.460284 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -64.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -701.179258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.179258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.179258 (E_RNA) where: Base-Base interactions energy: -480.412 where: short stacking energy: -215.856 Base-Backbone interact. energy: -0.306 local terms energy: -220.461853 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -67.225 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: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -653.357006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.357006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.357006 (E_RNA) where: Base-Base interactions energy: -472.280 where: short stacking energy: -186.431 Base-Backbone interact. energy: 2.371 local terms energy: -183.448654 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -39.956 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -613.659301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.659301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.659301 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -186.100 Base-Backbone interact. energy: -1.444 local terms energy: -202.498717 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -583.765443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.765443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765443 (E_RNA) where: Base-Base interactions energy: -390.480 where: short stacking energy: -181.363 Base-Backbone interact. energy: -1.379 local terms energy: -191.906035 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -533.015558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.015558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.015558 (E_RNA) where: Base-Base interactions energy: -339.099 where: short stacking energy: -166.247 Base-Backbone interact. energy: -1.099 local terms energy: -192.817864 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -217.525555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.525555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.525555 (E_RNA) where: Base-Base interactions energy: -85.775 where: short stacking energy: -62.877 Base-Backbone interact. energy: 2.295 local terms energy: -134.045730 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -202.819266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.819266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.819266 (E_RNA) where: Base-Base interactions energy: -91.292 where: short stacking energy: -67.029 Base-Backbone interact. energy: 0.278 local terms energy: -111.804891 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -180.149019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.149019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.149019 (E_RNA) where: Base-Base interactions energy: -61.339 where: short stacking energy: -50.285 Base-Backbone interact. energy: 0.796 local terms energy: -119.606734 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: 5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -740.728962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.728962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.728962 (E_RNA) where: Base-Base interactions energy: -499.274 where: short stacking energy: -234.191 Base-Backbone interact. energy: -0.302 local terms energy: -241.153287 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -70.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -697.942697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.942697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.942697 (E_RNA) where: Base-Base interactions energy: -479.430 where: short stacking energy: -217.537 Base-Backbone interact. energy: -0.438 local terms energy: -218.074682 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -57.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -701.892575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.892575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.892575 (E_RNA) where: Base-Base interactions energy: -486.830 where: short stacking energy: -210.460 Base-Backbone interact. energy: -0.368 local terms energy: -214.694526 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -63.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -657.087820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.087820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.087820 (E_RNA) where: Base-Base interactions energy: -471.260 where: short stacking energy: -176.905 Base-Backbone interact. energy: -1.392 local terms energy: -184.436147 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -607.543491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.543491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.543491 (E_RNA) where: Base-Base interactions energy: -400.707 where: short stacking energy: -198.281 Base-Backbone interact. energy: -0.551 local terms energy: -206.285828 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -63.727 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -539.303258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.303258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.303258 (E_RNA) where: Base-Base interactions energy: -362.702 where: short stacking energy: -148.588 Base-Backbone interact. energy: -1.408 local terms energy: -175.192440 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -507.547449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.547449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.547449 (E_RNA) where: Base-Base interactions energy: -318.897 where: short stacking energy: -149.804 Base-Backbone interact. energy: 2.785 local terms energy: -191.435357 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -44.826 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: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -218.491272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.491272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.491272 (E_RNA) where: Base-Base interactions energy: -102.335 where: short stacking energy: -85.212 Base-Backbone interact. energy: -2.057 local terms energy: -114.099921 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -224.003417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.003417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.003417 (E_RNA) where: Base-Base interactions energy: -93.407 where: short stacking energy: -68.241 Base-Backbone interact. energy: 3.868 local terms energy: -134.464349 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: 1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -192.848156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.848156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.848156 (E_RNA) where: Base-Base interactions energy: -69.849 where: short stacking energy: -61.869 Base-Backbone interact. energy: -0.198 local terms energy: -122.801176 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: 1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -740.372907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.372907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.372907 (E_RNA) where: Base-Base interactions energy: -519.425 where: short stacking energy: -219.513 Base-Backbone interact. energy: -0.413 local terms energy: -220.534527 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -707.936864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.936864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.936864 (E_RNA) where: Base-Base interactions energy: -494.931 where: short stacking energy: -222.256 Base-Backbone interact. energy: -0.431 local terms energy: -212.575169 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -59.505 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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -700.027417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.027417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.027417 (E_RNA) where: Base-Base interactions energy: -483.091 where: short stacking energy: -217.798 Base-Backbone interact. energy: -0.059 local terms energy: -216.877479 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -63.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -647.925803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.925803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.925803 (E_RNA) where: Base-Base interactions energy: -462.111 where: short stacking energy: -181.418 Base-Backbone interact. energy: -1.711 local terms energy: -184.104024 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -43.115 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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -597.811362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.811362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.811362 (E_RNA) where: Base-Base interactions energy: -407.572 where: short stacking energy: -197.709 Base-Backbone interact. energy: 2.101 local terms energy: -192.340320 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -55.514 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: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -529.659887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.659887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.659887 (E_RNA) where: Base-Base interactions energy: -363.220 where: short stacking energy: -158.519 Base-Backbone interact. energy: 0.296 local terms energy: -166.735973 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -537.791307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.791307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.791307 (E_RNA) where: Base-Base interactions energy: -364.696 where: short stacking energy: -142.996 Base-Backbone interact. energy: -1.148 local terms energy: -171.946815 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -223.384561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.384561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.384561 (E_RNA) where: Base-Base interactions energy: -96.714 where: short stacking energy: -76.546 Base-Backbone interact. energy: -0.220 local terms energy: -126.450739 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: 1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -187.414809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.414809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.414809 (E_RNA) where: Base-Base interactions energy: -62.040 where: short stacking energy: -53.429 Base-Backbone interact. energy: 0.440 local terms energy: -125.815355 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -180.888453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.888453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.888453 (E_RNA) where: Base-Base interactions energy: -58.663 where: short stacking energy: -57.879 Base-Backbone interact. energy: 1.191 local terms energy: -123.416536 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -13.120 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: 442 Temperature: 0.900000 Total energy: -743.645164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.645164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.645164 (E_RNA) where: Base-Base interactions energy: -509.894 where: short stacking energy: -240.545 Base-Backbone interact. energy: -0.565 local terms energy: -233.186205 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -713.253195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.253195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.253195 (E_RNA) where: Base-Base interactions energy: -492.800 where: short stacking energy: -220.118 Base-Backbone interact. energy: 1.853 local terms energy: -222.305543 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -63.351 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: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -694.164849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.164849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.164849 (E_RNA) where: Base-Base interactions energy: -469.922 where: short stacking energy: -220.007 Base-Backbone interact. energy: -0.677 local terms energy: -223.565679 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -59.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -646.763463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.763463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.763463 (E_RNA) where: Base-Base interactions energy: -469.419 where: short stacking energy: -179.360 Base-Backbone interact. energy: -3.107 local terms energy: -174.237271 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -601.084824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.084824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.084824 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -174.842 Base-Backbone interact. energy: -0.980 local terms energy: -206.268126 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -55.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -579.097137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.097137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.097137 (E_RNA) where: Base-Base interactions energy: -399.527 where: short stacking energy: -178.201 Base-Backbone interact. energy: -0.117 local terms energy: -179.453624 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -547.470602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.470602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.470602 (E_RNA) where: Base-Base interactions energy: -363.564 where: short stacking energy: -167.648 Base-Backbone interact. energy: 0.382 local terms energy: -184.288637 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -41.108 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: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -261.570533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.570533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.570533 (E_RNA) where: Base-Base interactions energy: -116.445 where: short stacking energy: -72.511 Base-Backbone interact. energy: -0.201 local terms energy: -144.924185 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -198.846883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.846883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.846883 (E_RNA) where: Base-Base interactions energy: -69.206 where: short stacking energy: -66.996 Base-Backbone interact. energy: 0.368 local terms energy: -130.009199 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -199.168388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.168388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.168388 (E_RNA) where: Base-Base interactions energy: -66.409 where: short stacking energy: -54.998 Base-Backbone interact. energy: 2.369 local terms energy: -135.128562 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -4.249 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: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -739.418333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.418333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.418333 (E_RNA) where: Base-Base interactions energy: -505.297 where: short stacking energy: -224.895 Base-Backbone interact. energy: -0.551 local terms energy: -233.570337 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -731.600569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.600569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.600569 (E_RNA) where: Base-Base interactions energy: -500.624 where: short stacking energy: -247.051 Base-Backbone interact. energy: -0.079 local terms energy: -230.898243 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -75.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -672.549679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.549679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.549679 (E_RNA) where: Base-Base interactions energy: -467.168 where: short stacking energy: -213.264 Base-Backbone interact. energy: -0.335 local terms energy: -205.046567 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -636.703893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.703893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.703893 (E_RNA) where: Base-Base interactions energy: -459.379 where: short stacking energy: -179.788 Base-Backbone interact. energy: -0.376 local terms energy: -176.948925 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -45.436 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -594.452142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.452142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.452142 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -181.376 Base-Backbone interact. energy: -0.736 local terms energy: -195.716636 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -522.860207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.860207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.860207 (E_RNA) where: Base-Base interactions energy: -341.360 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.629 local terms energy: -180.871378 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -40.657 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: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -546.926795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.926795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.926795 (E_RNA) where: Base-Base interactions energy: -359.590 where: short stacking energy: -153.300 Base-Backbone interact. energy: 1.231 local terms energy: -188.568091 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -263.951412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.951412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.951412 (E_RNA) where: Base-Base interactions energy: -118.576 where: short stacking energy: -74.395 Base-Backbone interact. energy: -0.456 local terms energy: -144.919923 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -185.954532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.954532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.954532 (E_RNA) where: Base-Base interactions energy: -84.852 where: short stacking energy: -56.296 Base-Backbone interact. energy: -0.495 local terms energy: -100.606874 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: 4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -182.043707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.043707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.043707 (E_RNA) where: Base-Base interactions energy: -82.062 where: short stacking energy: -62.219 Base-Backbone interact. energy: -1.684 local terms energy: -98.298129 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -739.294663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.294663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.294663 (E_RNA) where: Base-Base interactions energy: -511.981 where: short stacking energy: -235.152 Base-Backbone interact. energy: -0.644 local terms energy: -226.669678 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -710.533184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.533184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.533184 (E_RNA) where: Base-Base interactions energy: -473.435 where: short stacking energy: -221.189 Base-Backbone interact. energy: -1.056 local terms energy: -236.042237 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -65.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -672.221411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.221411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.221411 (E_RNA) where: Base-Base interactions energy: -470.917 where: short stacking energy: -190.895 Base-Backbone interact. energy: 0.466 local terms energy: -201.770969 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -671.577085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.577085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.577085 (E_RNA) where: Base-Base interactions energy: -453.209 where: short stacking energy: -201.509 Base-Backbone interact. energy: -0.784 local terms energy: -217.583853 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -57.623 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: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -591.156423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.156423 (E_RNA) where: Base-Base interactions energy: -389.898 where: short stacking energy: -161.449 Base-Backbone interact. energy: 0.012 local terms energy: -201.270087 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -528.690186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.690186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.690186 (E_RNA) where: Base-Base interactions energy: -342.149 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.738 local terms energy: -185.803382 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -41.120 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: 444 Temperature: 1.200000 Total energy: -548.100473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.100473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.100473 (E_RNA) where: Base-Base interactions energy: -372.371 where: short stacking energy: -163.860 Base-Backbone interact. energy: -1.450 local terms energy: -174.279151 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -260.417953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.417953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.417953 (E_RNA) where: Base-Base interactions energy: -122.369 where: short stacking energy: -83.278 Base-Backbone interact. energy: -2.910 local terms energy: -135.139720 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -17.621 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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -210.278537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.278537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.278537 (E_RNA) where: Base-Base interactions energy: -81.570 where: short stacking energy: -58.652 Base-Backbone interact. energy: -1.039 local terms energy: -127.669094 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -180.529568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.529568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.529568 (E_RNA) where: Base-Base interactions energy: -77.074 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.577 local terms energy: -102.878760 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -17.666 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: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -712.702416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.702416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.702416 (E_RNA) where: Base-Base interactions energy: -485.429 where: short stacking energy: -226.462 Base-Backbone interact. energy: -0.635 local terms energy: -226.638190 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -64.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -704.322166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.322166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.322166 (E_RNA) where: Base-Base interactions energy: -492.484 where: short stacking energy: -228.144 Base-Backbone interact. energy: -0.507 local terms energy: -211.331401 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -61.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -672.331050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.331050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.331050 (E_RNA) where: Base-Base interactions energy: -464.722 where: short stacking energy: -191.287 Base-Backbone interact. energy: -1.736 local terms energy: -205.873043 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -53.014 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: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -698.289263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.289263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.289263 (E_RNA) where: Base-Base interactions energy: -474.547 where: short stacking energy: -219.370 Base-Backbone interact. energy: 0.457 local terms energy: -224.199387 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -65.646 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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -566.961265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.961265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.961265 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -179.599 Base-Backbone interact. energy: -0.210 local terms energy: -171.275848 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -52.766 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: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -553.012482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.012482 (E_RNA) where: Base-Base interactions energy: -364.569 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.310 local terms energy: -188.132897 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -534.984867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.984867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.984867 (E_RNA) where: Base-Base interactions energy: -354.938 where: short stacking energy: -176.769 Base-Backbone interact. energy: 0.197 local terms energy: -180.244013 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -49.292 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: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -259.070377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.070377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.070377 (E_RNA) where: Base-Base interactions energy: -107.813 where: short stacking energy: -69.759 Base-Backbone interact. energy: 0.368 local terms energy: -151.625893 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -15.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -185.230619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.230619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.230619 (E_RNA) where: Base-Base interactions energy: -56.311 where: short stacking energy: -46.716 Base-Backbone interact. energy: 0.761 local terms energy: -129.680314 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -14.107 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -225.906304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.906304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.906304 (E_RNA) where: Base-Base interactions energy: -96.374 where: short stacking energy: -58.878 Base-Backbone interact. energy: -0.409 local terms energy: -129.123182 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -717.369673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.369673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.369673 (E_RNA) where: Base-Base interactions energy: -490.610 where: short stacking energy: -226.365 Base-Backbone interact. energy: -0.758 local terms energy: -226.002141 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -64.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -721.865350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.865350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.865350 (E_RNA) where: Base-Base interactions energy: -485.631 where: short stacking energy: -236.203 Base-Backbone interact. energy: -0.272 local terms energy: -235.962261 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -68.919 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: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -696.992523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.992523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.992523 (E_RNA) where: Base-Base interactions energy: -476.679 where: short stacking energy: -215.216 Base-Backbone interact. energy: -1.519 local terms energy: -218.795022 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -61.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -643.358157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.358157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.358157 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -182.247 Base-Backbone interact. energy: -0.333 local terms energy: -202.121278 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -559.071371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.071371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.071371 (E_RNA) where: Base-Base interactions energy: -368.893 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.056 local terms energy: -190.121727 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -558.964556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.964556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.964556 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.254 local terms energy: -167.700721 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -47.093 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: 446 Temperature: 1.200000 Total energy: -546.920460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.920460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.920460 (E_RNA) where: Base-Base interactions energy: -356.999 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.618 local terms energy: -189.303752 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -257.026297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.026297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.026297 (E_RNA) where: Base-Base interactions energy: -130.511 where: short stacking energy: -98.455 Base-Backbone interact. energy: -0.596 local terms energy: -125.919476 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -229.555996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.555996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.555996 (E_RNA) where: Base-Base interactions energy: -117.815 where: short stacking energy: -71.035 Base-Backbone interact. energy: 1.677 local terms energy: -113.418509 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -181.111895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.111895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.111895 (E_RNA) where: Base-Base interactions energy: -67.308 where: short stacking energy: -57.597 Base-Backbone interact. energy: -0.418 local terms energy: -113.384917 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -735.810257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.810257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.810257 (E_RNA) where: Base-Base interactions energy: -503.562 where: short stacking energy: -237.332 Base-Backbone interact. energy: -0.237 local terms energy: -232.011597 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -71.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -720.693999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.693999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.693999 (E_RNA) where: Base-Base interactions energy: -487.924 where: short stacking energy: -219.727 Base-Backbone interact. energy: -1.040 local terms energy: -231.729463 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -694.073886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.073886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.073886 (E_RNA) where: Base-Base interactions energy: -467.644 where: short stacking energy: -216.881 Base-Backbone interact. energy: -0.962 local terms energy: -225.467459 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -60.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -650.844938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.844938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.844938 (E_RNA) where: Base-Base interactions energy: -462.421 where: short stacking energy: -192.931 Base-Backbone interact. energy: -0.106 local terms energy: -188.318055 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -565.463635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.463635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.463635 (E_RNA) where: Base-Base interactions energy: -378.606 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.467 local terms energy: -186.390932 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -516.430355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.430355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.430355 (E_RNA) where: Base-Base interactions energy: -352.245 where: short stacking energy: -156.781 Base-Backbone interact. energy: 0.466 local terms energy: -164.650856 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -525.790656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.790656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.790656 (E_RNA) where: Base-Base interactions energy: -367.402 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.684 local terms energy: -157.703848 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -241.549481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.549481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.549481 (E_RNA) where: Base-Base interactions energy: -113.056 where: short stacking energy: -72.323 Base-Backbone interact. energy: -0.513 local terms energy: -127.980017 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -16.279 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: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -198.713400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.713400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.713400 (E_RNA) where: Base-Base interactions energy: -66.307 where: short stacking energy: -61.272 Base-Backbone interact. energy: 0.509 local terms energy: -132.914656 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -18.139 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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -194.478109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.478109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.478109 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -63.715 Base-Backbone interact. energy: 1.315 local terms energy: -127.188484 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: 2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -737.871868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.871868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.871868 (E_RNA) where: Base-Base interactions energy: -498.646 where: short stacking energy: -237.089 Base-Backbone interact. energy: -0.612 local terms energy: -238.613489 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -69.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -704.935017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.935017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.935017 (E_RNA) where: Base-Base interactions energy: -476.417 where: short stacking energy: -219.978 Base-Backbone interact. energy: -0.116 local terms energy: -228.402597 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -63.452 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: 448 Temperature: 1.000000 Total energy: -708.132267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.132267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.132267 (E_RNA) where: Base-Base interactions energy: -489.570 where: short stacking energy: -221.005 Base-Backbone interact. energy: -0.094 local terms energy: -218.468429 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -656.040808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.040808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.040808 (E_RNA) where: Base-Base interactions energy: -464.181 where: short stacking energy: -192.034 Base-Backbone interact. energy: -1.523 local terms energy: -190.337289 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -49.178 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: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -555.327297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.327297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.327297 (E_RNA) where: Base-Base interactions energy: -364.681 where: short stacking energy: -179.911 Base-Backbone interact. energy: -1.497 local terms energy: -189.149131 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.139 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: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -537.698125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.698125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.698125 (E_RNA) where: Base-Base interactions energy: -363.062 where: short stacking energy: -156.828 Base-Backbone interact. energy: -1.644 local terms energy: -172.991915 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -531.300246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.300246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.300246 (E_RNA) where: Base-Base interactions energy: -362.439 where: short stacking energy: -157.169 Base-Backbone interact. energy: 3.661 local terms energy: -172.522466 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -48.789 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: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -261.826224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.826224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.826224 (E_RNA) where: Base-Base interactions energy: -121.333 where: short stacking energy: -78.063 Base-Backbone interact. energy: -0.547 local terms energy: -139.946309 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -225.751137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.751137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.751137 (E_RNA) where: Base-Base interactions energy: -89.879 where: short stacking energy: -74.822 Base-Backbone interact. energy: -0.399 local terms energy: -135.473549 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -9.491 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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -181.734895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.734895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.734895 (E_RNA) where: Base-Base interactions energy: -62.501 where: short stacking energy: -58.605 Base-Backbone interact. energy: 0.635 local terms energy: -119.869161 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: 1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -735.315247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.315247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.315247 (E_RNA) where: Base-Base interactions energy: -491.634 where: short stacking energy: -230.976 Base-Backbone interact. energy: -0.846 local terms energy: -242.835282 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -70.937 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: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -717.406399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.406399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.406399 (E_RNA) where: Base-Base interactions energy: -499.317 where: short stacking energy: -236.637 Base-Backbone interact. energy: -1.042 local terms energy: -217.046683 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -66.599 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: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -682.861662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.861662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.861662 (E_RNA) where: Base-Base interactions energy: -465.469 where: short stacking energy: -208.717 Base-Backbone interact. energy: -0.309 local terms energy: -217.083537 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -55.843 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: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -647.219364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.219364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.219364 (E_RNA) where: Base-Base interactions energy: -448.694 where: short stacking energy: -182.939 Base-Backbone interact. energy: -0.776 local terms energy: -197.749535 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -556.966625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.966625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.966625 (E_RNA) where: Base-Base interactions energy: -361.608 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.881 local terms energy: -194.477420 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -586.006919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.006919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006919 (E_RNA) where: Base-Base interactions energy: -399.089 where: short stacking energy: -171.067 Base-Backbone interact. energy: 0.728 local terms energy: -187.646358 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -47.804 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: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -538.873107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.873107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.873107 (E_RNA) where: Base-Base interactions energy: -356.369 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.033 local terms energy: -182.471583 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -48.788 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: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -280.490723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.490723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.490723 (E_RNA) where: Base-Base interactions energy: -143.283 where: short stacking energy: -89.869 Base-Backbone interact. energy: 0.050 local terms energy: -137.257932 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -190.884884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.884884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.884884 (E_RNA) where: Base-Base interactions energy: -68.065 where: short stacking energy: -57.037 Base-Backbone interact. energy: -1.102 local terms energy: -121.718749 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -185.692417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.692417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.692417 (E_RNA) where: Base-Base interactions energy: -64.701 where: short stacking energy: -54.348 Base-Backbone interact. energy: -0.279 local terms energy: -120.713135 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -723.414532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.414532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.414532 (E_RNA) where: Base-Base interactions energy: -498.445 where: short stacking energy: -232.460 Base-Backbone interact. energy: -0.159 local terms energy: -224.810602 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -704.097260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.097260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.097260 (E_RNA) where: Base-Base interactions energy: -477.721 where: short stacking energy: -227.924 Base-Backbone interact. energy: -0.088 local terms energy: -226.288384 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -69.267 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: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -695.601128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.601128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.601128 (E_RNA) where: Base-Base interactions energy: -485.296 where: short stacking energy: -217.770 Base-Backbone interact. energy: -2.216 local terms energy: -208.089278 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -63.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -666.474608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.474608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.474608 (E_RNA) where: Base-Base interactions energy: -459.751 where: short stacking energy: -185.313 Base-Backbone interact. energy: -0.765 local terms energy: -205.959054 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -580.539745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.539745 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -167.498 Base-Backbone interact. energy: -1.646 local terms energy: -176.530664 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -38.997 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: 450 Temperature: 1.150000 Total energy: -530.715109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.715109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.715109 (E_RNA) where: Base-Base interactions energy: -364.070 where: short stacking energy: -161.471 Base-Backbone interact. energy: -1.083 local terms energy: -165.561460 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -555.458168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.458168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.458168 (E_RNA) where: Base-Base interactions energy: -350.798 where: short stacking energy: -157.615 Base-Backbone interact. energy: -1.184 local terms energy: -203.476153 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -51.723 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: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -234.628839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.628839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.628839 (E_RNA) where: Base-Base interactions energy: -106.855 where: short stacking energy: -60.009 Base-Backbone interact. energy: 1.317 local terms energy: -129.090884 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: 10.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -185.076261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.076261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.076261 (E_RNA) where: Base-Base interactions energy: -54.781 where: short stacking energy: -48.906 Base-Backbone interact. energy: -1.584 local terms energy: -128.711069 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -0.855 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: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -181.612925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.612925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.612925 (E_RNA) where: Base-Base interactions energy: -78.742 where: short stacking energy: -55.379 Base-Backbone interact. energy: -0.913 local terms energy: -101.957794 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: 7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -723.901023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.901023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.901023 (E_RNA) where: Base-Base interactions energy: -494.938 where: short stacking energy: -235.559 Base-Backbone interact. energy: -0.133 local terms energy: -228.830507 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -66.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -707.544867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.544867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.544867 (E_RNA) where: Base-Base interactions energy: -486.831 where: short stacking energy: -228.288 Base-Backbone interact. energy: -0.404 local terms energy: -220.309525 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -63.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -697.161810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.161810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.161810 (E_RNA) where: Base-Base interactions energy: -469.922 where: short stacking energy: -204.987 Base-Backbone interact. energy: -0.387 local terms energy: -226.853274 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -59.098 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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -608.446108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.446108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.446108 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -176.840 Base-Backbone interact. energy: -1.058 local terms energy: -172.402919 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -40.518 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -629.322154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.322154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.322154 (E_RNA) where: Base-Base interactions energy: -445.388 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.592 local terms energy: -183.342454 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -528.609516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.609516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.609516 (E_RNA) where: Base-Base interactions energy: -337.541 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.622 local terms energy: -190.446808 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -43.464 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -542.789971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.789971 (E_RNA) where: Base-Base interactions energy: -351.290 where: short stacking energy: -167.563 Base-Backbone interact. energy: 4.307 local terms energy: -195.807139 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -46.319 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -203.371830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.371830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.371830 (E_RNA) where: Base-Base interactions energy: -71.256 where: short stacking energy: -49.901 Base-Backbone interact. energy: -0.689 local terms energy: -131.427045 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: 3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -191.475835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.475835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.475835 (E_RNA) where: Base-Base interactions energy: -70.321 where: short stacking energy: -57.419 Base-Backbone interact. energy: -1.915 local terms energy: -119.239767 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -190.695436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.695436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.695436 (E_RNA) where: Base-Base interactions energy: -81.124 where: short stacking energy: -62.213 Base-Backbone interact. energy: 0.145 local terms energy: -109.716209 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -15.252 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: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -737.688019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.688019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.688019 (E_RNA) where: Base-Base interactions energy: -499.745 where: short stacking energy: -237.556 Base-Backbone interact. energy: -0.010 local terms energy: -237.932667 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -67.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -712.540019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.540019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.540019 (E_RNA) where: Base-Base interactions energy: -478.903 where: short stacking energy: -228.150 Base-Backbone interact. energy: -0.295 local terms energy: -233.341142 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -65.616 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: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -686.886624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.886624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.886624 (E_RNA) where: Base-Base interactions energy: -458.782 where: short stacking energy: -219.416 Base-Backbone interact. energy: -0.308 local terms energy: -227.796700 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -61.425 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: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -620.120955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.120955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.120955 (E_RNA) where: Base-Base interactions energy: -430.753 where: short stacking energy: -186.287 Base-Backbone interact. energy: -0.681 local terms energy: -188.686990 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -542.093184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.093184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.093184 (E_RNA) where: Base-Base interactions energy: -349.816 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.446 local terms energy: -191.830958 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -43.037 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: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -624.445464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.445464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.445464 (E_RNA) where: Base-Base interactions energy: -442.041 where: short stacking energy: -180.710 Base-Backbone interact. energy: -0.433 local terms energy: -181.971871 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -541.362928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.362928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.362928 (E_RNA) where: Base-Base interactions energy: -363.040 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.338 local terms energy: -177.984951 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -46.660 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: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -251.012433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.012433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.012433 (E_RNA) where: Base-Base interactions energy: -115.386 where: short stacking energy: -62.962 Base-Backbone interact. energy: 0.024 local terms energy: -135.649908 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: 6.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -194.055338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.055338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.055338 (E_RNA) where: Base-Base interactions energy: -75.963 where: short stacking energy: -63.665 Base-Backbone interact. energy: 2.500 local terms energy: -120.592629 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -178.543546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.543546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.543546 (E_RNA) where: Base-Base interactions energy: -80.558 where: short stacking energy: -55.763 Base-Backbone interact. energy: -1.024 local terms energy: -96.961412 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -727.050400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.050400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.050400 (E_RNA) where: Base-Base interactions energy: -495.977 where: short stacking energy: -239.376 Base-Backbone interact. energy: -0.641 local terms energy: -230.432495 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -66.520 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -713.689066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.689066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.689066 (E_RNA) where: Base-Base interactions energy: -485.774 where: short stacking energy: -226.813 Base-Backbone interact. energy: -0.499 local terms energy: -227.416034 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -65.993 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: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -690.186502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.186502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.186502 (E_RNA) where: Base-Base interactions energy: -480.190 where: short stacking energy: -228.335 Base-Backbone interact. energy: -0.361 local terms energy: -209.635605 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -66.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -611.335321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.335321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.335321 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -170.214 Base-Backbone interact. energy: 0.670 local terms energy: -205.664350 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -46.815 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: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -581.867577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.867577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.867577 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -178.561 Base-Backbone interact. energy: 2.420 local terms energy: -188.614309 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -617.017692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.017692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.017692 (E_RNA) where: Base-Base interactions energy: -417.179 where: short stacking energy: -187.548 Base-Backbone interact. energy: 0.320 local terms energy: -200.157726 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -549.590423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.590423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.590423 (E_RNA) where: Base-Base interactions energy: -369.863 where: short stacking energy: -169.645 Base-Backbone interact. energy: 0.420 local terms energy: -180.147247 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -211.458738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.458738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.458738 (E_RNA) where: Base-Base interactions energy: -82.308 where: short stacking energy: -54.789 Base-Backbone interact. energy: -0.734 local terms energy: -128.416769 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -215.348941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.348941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.348941 (E_RNA) where: Base-Base interactions energy: -85.848 where: short stacking energy: -42.043 Base-Backbone interact. energy: -1.127 local terms energy: -128.373324 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: 3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -180.185722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.185722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.185722 (E_RNA) where: Base-Base interactions energy: -61.055 where: short stacking energy: -46.338 Base-Backbone interact. energy: 1.054 local terms energy: -120.185145 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: 9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -727.403505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.403505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.403505 (E_RNA) where: Base-Base interactions energy: -493.988 where: short stacking energy: -236.758 Base-Backbone interact. energy: 0.109 local terms energy: -233.524664 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -719.903655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.903655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.903655 (E_RNA) where: Base-Base interactions energy: -483.634 where: short stacking energy: -218.246 Base-Backbone interact. energy: -0.397 local terms energy: -235.872139 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -68.156 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -686.823508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.823508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.823508 (E_RNA) where: Base-Base interactions energy: -464.797 where: short stacking energy: -219.395 Base-Backbone interact. energy: -2.063 local terms energy: -219.963462 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -65.167 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: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -613.643251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.643251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.643251 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -179.416 Base-Backbone interact. energy: -0.709 local terms energy: -200.078969 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -51.396 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: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -592.523462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.523462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523462 (E_RNA) where: Base-Base interactions energy: -389.655 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.259 local terms energy: -202.609462 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -608.294901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.294901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.294901 (E_RNA) where: Base-Base interactions energy: -439.594 where: short stacking energy: -162.702 Base-Backbone interact. energy: -1.071 local terms energy: -167.629525 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -534.448332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.448332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.448332 (E_RNA) where: Base-Base interactions energy: -367.139 where: short stacking energy: -155.230 Base-Backbone interact. energy: -0.794 local terms energy: -166.514471 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -40.788 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: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -214.057005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.057005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.057005 (E_RNA) where: Base-Base interactions energy: -81.753 where: short stacking energy: -66.429 Base-Backbone interact. energy: 2.729 local terms energy: -135.033022 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -14.857 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -199.132026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.132026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.132026 (E_RNA) where: Base-Base interactions energy: -75.843 where: short stacking energy: -70.569 Base-Backbone interact. energy: -0.477 local terms energy: -122.811476 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -16.814 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: 454 Temperature: 1.350000 Total energy: -179.812497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.812497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.812497 (E_RNA) where: Base-Base interactions energy: -54.589 where: short stacking energy: -49.337 Base-Backbone interact. energy: 0.776 local terms energy: -125.999607 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -0.421 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: 455 Temperature: 0.900000 Total energy: -732.660722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.660722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.660722 (E_RNA) where: Base-Base interactions energy: -508.529 where: short stacking energy: -233.276 Base-Backbone interact. energy: -1.234 local terms energy: -222.897422 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -710.346974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.346974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.346974 (E_RNA) where: Base-Base interactions energy: -477.420 where: short stacking energy: -216.580 Base-Backbone interact. energy: 0.127 local terms energy: -233.053886 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -699.666833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.666833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.666833 (E_RNA) where: Base-Base interactions energy: -475.842 where: short stacking energy: -220.066 Base-Backbone interact. energy: -0.154 local terms energy: -223.670770 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -61.389 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: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -642.142594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.142594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.142594 (E_RNA) where: Base-Base interactions energy: -426.250 where: short stacking energy: -193.796 Base-Backbone interact. energy: -0.649 local terms energy: -215.244488 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -62.974 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: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -594.286188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.286188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.286188 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -179.505 Base-Backbone interact. energy: -1.375 local terms energy: -196.214127 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -610.463195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.463195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.463195 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -181.734 Base-Backbone interact. energy: -0.360 local terms energy: -177.000905 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.064 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -554.824570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.824570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.824570 (E_RNA) where: Base-Base interactions energy: -381.591 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.390 local terms energy: -172.844291 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -44.316 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: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -220.772342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.772342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.772342 (E_RNA) where: Base-Base interactions energy: -95.455 where: short stacking energy: -78.636 Base-Backbone interact. energy: -0.941 local terms energy: -124.376225 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -21.464 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: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -256.087194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.087194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.087194 (E_RNA) where: Base-Base interactions energy: -140.314 where: short stacking energy: -74.261 Base-Backbone interact. energy: -1.157 local terms energy: -114.615602 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -195.376974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.376974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.376974 (E_RNA) where: Base-Base interactions energy: -79.488 where: short stacking energy: -62.858 Base-Backbone interact. energy: 0.277 local terms energy: -116.165169 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -744.794976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.794976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.794976 (E_RNA) where: Base-Base interactions energy: -497.505 where: short stacking energy: -232.569 Base-Backbone interact. energy: -0.115 local terms energy: -247.174996 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -72.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -703.885761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.885761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.885761 (E_RNA) where: Base-Base interactions energy: -482.994 where: short stacking energy: -229.796 Base-Backbone interact. energy: -0.464 local terms energy: -220.427662 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -688.904578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.904578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.904578 (E_RNA) where: Base-Base interactions energy: -486.863 where: short stacking energy: -230.237 Base-Backbone interact. energy: -0.074 local terms energy: -201.967678 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -63.172 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: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -628.912545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.912545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.912545 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -203.549 Base-Backbone interact. energy: -0.715 local terms energy: -201.052450 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -61.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -599.896311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.896311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.896311 (E_RNA) where: Base-Base interactions energy: -415.721 where: short stacking energy: -192.001 Base-Backbone interact. energy: 0.265 local terms energy: -184.440413 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -599.262781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.262781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.262781 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -178.448 Base-Backbone interact. energy: -0.822 local terms energy: -162.659562 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -543.174386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.174386 (E_RNA) where: Base-Base interactions energy: -359.456 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.687 local terms energy: -183.032069 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -45.292 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: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -239.937814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.937814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.937814 (E_RNA) where: Base-Base interactions energy: -101.148 where: short stacking energy: -57.230 Base-Backbone interact. energy: -1.138 local terms energy: -137.651758 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -199.899138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.899138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.899138 (E_RNA) where: Base-Base interactions energy: -81.253 where: short stacking energy: -65.271 Base-Backbone interact. energy: 0.880 local terms energy: -119.525691 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -179.693648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.693648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.693648 (E_RNA) where: Base-Base interactions energy: -78.053 where: short stacking energy: -70.496 Base-Backbone interact. energy: -0.640 local terms energy: -101.000305 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: 8.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -712.256113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.256113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.256113 (E_RNA) where: Base-Base interactions energy: -480.876 where: short stacking energy: -220.355 Base-Backbone interact. energy: -0.769 local terms energy: -230.611497 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -65.475 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: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -701.225324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.225324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.225324 (E_RNA) where: Base-Base interactions energy: -473.795 where: short stacking energy: -220.347 Base-Backbone interact. energy: -0.174 local terms energy: -227.256098 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -56.828 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: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -689.855213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.855213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.855213 (E_RNA) where: Base-Base interactions energy: -468.194 where: short stacking energy: -228.220 Base-Backbone interact. energy: -0.403 local terms energy: -221.258019 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -67.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -626.197260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.197260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.197260 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -189.425 Base-Backbone interact. energy: 0.043 local terms energy: -211.528298 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -57.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -609.803846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.803846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.803846 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -188.106 Base-Backbone interact. energy: -0.489 local terms energy: -199.804306 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -565.177779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.177779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.177779 (E_RNA) where: Base-Base interactions energy: -384.513 where: short stacking energy: -163.333 Base-Backbone interact. energy: 1.052 local terms energy: -181.716741 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -45.632 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: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -605.424344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.424344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.424344 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -188.030 Base-Backbone interact. energy: -0.929 local terms energy: -179.748050 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -220.509125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.509125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.509125 (E_RNA) where: Base-Base interactions energy: -75.704 where: short stacking energy: -71.155 Base-Backbone interact. energy: 0.714 local terms energy: -145.518986 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -16.668 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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -200.671072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.671072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.671072 (E_RNA) where: Base-Base interactions energy: -67.784 where: short stacking energy: -58.908 Base-Backbone interact. energy: -0.344 local terms energy: -132.542843 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -9.955 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: 457 Temperature: 1.350000 Total energy: -195.825290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.825290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.825290 (E_RNA) where: Base-Base interactions energy: -69.303 where: short stacking energy: -54.912 Base-Backbone interact. energy: -0.811 local terms energy: -125.710889 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -16.591 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: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -733.806599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.806599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.806599 (E_RNA) where: Base-Base interactions energy: -495.690 where: short stacking energy: -227.871 Base-Backbone interact. energy: 0.001 local terms energy: -238.118058 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -68.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -693.430411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.430411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.430411 (E_RNA) where: Base-Base interactions energy: -480.697 where: short stacking energy: -215.622 Base-Backbone interact. energy: -0.873 local terms energy: -211.860449 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -59.194 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: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -685.419282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.419282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.419282 (E_RNA) where: Base-Base interactions energy: -471.025 where: short stacking energy: -206.108 Base-Backbone interact. energy: 1.240 local terms energy: -215.634243 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -624.744357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.744357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.744357 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -207.949 Base-Backbone interact. energy: 3.075 local terms energy: -203.317750 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -62.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -592.811738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811738 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -179.430 Base-Backbone interact. energy: -0.042 local terms energy: -181.906454 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -558.410207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.410207 (E_RNA) where: Base-Base interactions energy: -368.463 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.392 local terms energy: -189.555012 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -626.106777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.106777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.106777 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -176.889 Base-Backbone interact. energy: -0.953 local terms energy: -192.139458 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -210.505142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.505142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.505142 (E_RNA) where: Base-Base interactions energy: -77.979 where: short stacking energy: -53.155 Base-Backbone interact. energy: -1.630 local terms energy: -130.895976 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: 7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -212.290132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.290132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.290132 (E_RNA) where: Base-Base interactions energy: -87.114 where: short stacking energy: -76.761 Base-Backbone interact. energy: -0.401 local terms energy: -124.774931 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: 0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -180.934577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.934577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.934577 (E_RNA) where: Base-Base interactions energy: -56.213 where: short stacking energy: -50.900 Base-Backbone interact. energy: 1.041 local terms energy: -125.763062 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: 3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -737.124771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.124771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.124771 (E_RNA) where: Base-Base interactions energy: -499.646 where: short stacking energy: -240.089 Base-Backbone interact. energy: -0.611 local terms energy: -236.867436 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -68.717 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: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -700.015140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.015140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.015140 (E_RNA) where: Base-Base interactions energy: -471.940 where: short stacking energy: -214.437 Base-Backbone interact. energy: -0.463 local terms energy: -227.611555 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -61.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -681.409545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.409545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.409545 (E_RNA) where: Base-Base interactions energy: -471.050 where: short stacking energy: -204.321 Base-Backbone interact. energy: -0.787 local terms energy: -209.572679 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -598.856534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.856534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.856534 (E_RNA) where: Base-Base interactions energy: -427.831 where: short stacking energy: -180.765 Base-Backbone interact. energy: 2.081 local terms energy: -173.106341 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -632.409400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.409400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.409400 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -197.966 Base-Backbone interact. energy: -0.117 local terms energy: -208.552988 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -63.127 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: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -623.558415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.558415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.558415 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -171.601 Base-Backbone interact. energy: 0.002 local terms energy: -191.712259 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -559.956621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.956621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.956621 (E_RNA) where: Base-Base interactions energy: -362.809 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.135 local terms energy: -197.012461 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -241.246396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.246396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.246396 (E_RNA) where: Base-Base interactions energy: -108.219 where: short stacking energy: -64.433 Base-Backbone interact. energy: 1.494 local terms energy: -134.521081 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -224.530611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.530611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.530611 (E_RNA) where: Base-Base interactions energy: -114.667 where: short stacking energy: -72.603 Base-Backbone interact. energy: -0.001 local terms energy: -109.861966 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -4.971 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: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -178.255166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.255166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.255166 (E_RNA) where: Base-Base interactions energy: -66.285 where: short stacking energy: -51.477 Base-Backbone interact. energy: -1.112 local terms energy: -110.857960 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: 8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/3SLV2_monomer_sequce-60ff8453_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -729.821249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.821249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.821249 (E_RNA) where: Base-Base interactions energy: -497.894 where: short stacking energy: -220.968 Base-Backbone interact. energy: 0.877 local terms energy: -232.803916 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -726.260415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.260415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.260415 (E_RNA) where: Base-Base interactions energy: -490.375 where: short stacking energy: -232.402 Base-Backbone interact. energy: -0.473 local terms energy: -235.411854 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -68.797 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: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -687.161855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.161855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.161855 (E_RNA) where: Base-Base interactions energy: -467.906 where: short stacking energy: -204.382 Base-Backbone interact. energy: 1.156 local terms energy: -220.411955 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -59.735 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: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -610.147201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.147201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.147201 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -178.131 Base-Backbone interact. energy: -0.906 local terms energy: -205.188826 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -46.720 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: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -631.569509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.569509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.569509 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -203.310 Base-Backbone interact. energy: -0.711 local terms energy: -204.788006 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -626.444169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.444169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.444169 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.567 local terms energy: -201.857899 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -554.882172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.882172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.882172 (E_RNA) where: Base-Base interactions energy: -384.679 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.653 local terms energy: -169.549997 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -233.999132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.999132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.999132 (E_RNA) where: Base-Base interactions energy: -111.987 where: short stacking energy: -65.999 Base-Backbone interact. energy: -0.235 local terms energy: -121.777077 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: 1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -204.839388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.839388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.839388 (E_RNA) where: Base-Base interactions energy: -69.648 where: short stacking energy: -58.292 Base-Backbone interact. energy: 0.725 local terms energy: -135.916764 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: 1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -186.365789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.365789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.365789 (E_RNA) where: Base-Base interactions energy: -64.680 where: short stacking energy: -55.867 Base-Backbone interact. energy: -1.249 local terms energy: -120.436429 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -2.495 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) DONE DONE DONE DONE DONE DONE